2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate

C20H21N3O6S — CID 57303560

IUPAC2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)C(O)C2O)c(=O)nc1NC(=O)OCCSc1ccccc1
InChIInChI=1S/C20H21N3O6S/c1-3-13-11-23(18-16(25)15(24)12(2)29-18)19(26)21-17(13)22-20(27)28-9-10-30-14-7-5-4-6-8-14/h1,4-8,11-12,15-16,18,24-25H,9-10H2,2H3,(H,21,22,26,27)/t12-,15?,16?,18-/m1/s1
InChIKeyKBRQROORUUKHOC-ISRZOOFPSA-N
MW431.47 g/mol
LogP1.20
Rot. Bonds6

About 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate

2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 57303560) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID57303560
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)C(O)C2O)c(=O)nc1NC(=O)OCCSc1ccccc1
InChIInChI=1S/C20H21N3O6S/c1-3-13-11-23(18-16(25)15(24)12(2)29-18)19(26)21-17(13)22-20(27)28-9-10-30-14-7-5-4-6-8-14/h1,4-8,11-12,15-16,18,24-25H,9-10H2,2H3,(H,21,22,26,27)/t12-,15?,16?,18-/m1/s1
InChIKeyKBRQROORUUKHOC-ISRZOOFPSA-N
XLogP1.20
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (CID 57303560) is 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is C#Cc1cn([C@@H]2O[C@H](C)C(O)C2O)c(=O)nc1NC(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is KBRQROORUUKHOC-ISRZOOFPSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-3-13-11-23(18-16(25)15(24)12(2)29-18)19(26)21-17(13)22-20(27)28-9-10-30-14-7-5-4-6-8-14/h1,4-8,11-12,15-16,18,24-25H,9-10H2,2H3,(H,21,22,26,27)/t12-,15?,16?,18-/m1/s1.
What are the key properties of 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 431.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 57303560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).