Basic information
- CAS
18481-26-0- Standard SMILES
CC(=C(CCO)SCOC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N- InChIKey
KZZQSQPXTWSHLI-UHFFFAOYSA-N- Molecular formula
- C20H24N4O4S
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.15182643
Names & identifiers
- Preferred name
- [2-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate
- IUPAC
- [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate
- English name
- 4-[(4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate
- Molecular formula
- C20H24N4O4S
- Molecular weight
- 416.49396
Names & synonyms
18481-26-0KZZQSQPXTWSHLI-UHFFFAOYSA-NEINECS 242-371-3BT 851[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoateSCHEMBL25363861DTXSID70939898NS00053544[(2-{Formyl[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]amino}-5-hydroxypent-2-en-3-yl)sulfanyl]methyl benzoate[(5-Hydroxy-2-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl)sulfanyl]methyl benzoate4-((4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino)-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoatebenzoyloxymethylthiamine
Show more names
BT-8514-[(4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enylbenzoat4-[(4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoateN-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[[(benzoyl)oxy]methyl]thio]-4-hydroxy-1-methyl-1-butenyl]formamide
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 569
Physicochemical properties
- InChI
- InChI=1S/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23)
- InChIKey
- KZZQSQPXTWSHLI-UHFFFAOYSA-N
- SMILES
- C(N(CC1=CN=C(C)N=C1N)C(C)=C(SCOC(=O)C1=CC=CC=C1)CCO)=O
Chemistry & industry
Applications
Uses4-[(4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate has antiviral activity, it is widely used in pharmaceutical research and development.
Suppliers5 total
Shandong shuolan chemical co.ltd+86-18013282920 +86-18013282920 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海前衍生物科技有限公司02781293128 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
AFINE CHEMICALS LIMITED+86-571-85134551 +86-18958018566 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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