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

C16H17Cl2N3O6 — CID 22792058

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride
SMILESCl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3Cl)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H16ClN3O6.ClH/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);1H/t10-,12-,13+,14-;/m1./s1
InChIKeyFAWRRWQUVAGMSK-UCJNAMPQSA-N
MW418.23 g/mol
LogP0.38
Rot. Bonds4

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

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride (PubChem CID 22792058) has the molecular formula C16H17Cl2N3O6 and a molecular weight of 418.23 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;hydrochloride.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride
PubChem CID22792058
Molecular FormulaC16H17Cl2N3O6
Molecular Weight418.23 g/mol
Exact Mass417.05
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride
SMILESCl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3Cl)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H16ClN3O6.ClH/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);1H/t10-,12-,13+,14-;/m1./s1
InChIKeyFAWRRWQUVAGMSK-UCJNAMPQSA-N
XLogP0.38
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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;hydrochloride?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride (CID 22792058) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride.
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;hydrochloride?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride is Cl.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;hydrochloride?
The InChIKey is FAWRRWQUVAGMSK-UCJNAMPQSA-N. The full InChI is InChI=1S/C16H16ClN3O6.ClH/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);1H/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;hydrochloride?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride has a molecular weight of 418.23 g/mol, XLogP of 0.38, 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;hydrochloride is sourced from PubChem (CID 22792058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).