[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate

C16H16ClN3O6 — CID 22792059

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3Cl)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H16ClN3O6/c17-9-4-2-1-3-8(9)15(23)25-7-10-12(21)13(22)14(26-10)20-6-5-11(18)19-16(20)24/h1-6,10,12-14,21-22H,7H2,(H2,18,19,24)/t10-,12-,13+,14-/m1/s1
InChIKeyKDGKKBNXBBMRJA-RUZUBIRVSA-N
MW381.77 g/mol
LogP-0.04
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate (PubChem CID 22792059) has the molecular formula C16H16ClN3O6 and a molecular weight of 381.77 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
PubChem CID22792059
Molecular FormulaC16H16ClN3O6
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3Cl)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H16ClN3O6/c17-9-4-2-1-3-8(9)15(23)25-7-10-12(21)13(22)14(26-10)20-6-5-11(18)19-16(20)24/h1-6,10,12-14,21-22H,7H2,(H2,18,19,24)/t10-,12-,13+,14-/m1/s1
InChIKeyKDGKKBNXBBMRJA-RUZUBIRVSA-N
XLogP-0.04
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride
CID 22792058
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
CID 23276777
4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 22885886
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate (CID 22792059) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate is Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3Cl)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate?
The InChIKey is KDGKKBNXBBMRJA-RUZUBIRVSA-N. The full InChI is InChI=1S/C16H16ClN3O6/c17-9-4-2-1-3-8(9)15(23)25-7-10-12(21)13(22)14(26-10)20-6-5-11(18)19-16(20)24/h1-6,10,12-14,21-22H,7H2,(H2,18,19,24)/t10-,12-,13+,14-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate has a molecular weight of 381.77 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate is sourced from PubChem (CID 22792059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).