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

C11H14N6O6 — CID 71101442

IUPAC[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N6O6/c1-5(18)22-4-11(15-16-13)8(20)7(19)9(23-11)17-3-2-6(12)14-10(17)21/h2-3,7-9,19-20H,4H2,1H3,(H2,12,14,21)/t7-,8-,9?,11+/m0/s1
InChIKeyPZULCSSSIQZCHY-OLHFHDQRSA-N
MW326.27 g/mol
LogP-1.35
Rot. Bonds4

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

[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 71101442) has the molecular formula C11H14N6O6 and a molecular weight of 326.27 g/mol. Its IUPAC name is [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID71101442
Molecular FormulaC11H14N6O6
Molecular Weight326.27 g/mol
Exact Mass326.10
IUPAC Name[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N6O6/c1-5(18)22-4-11(15-16-13)8(20)7(19)9(23-11)17-3-2-6(12)14-10(17)21/h2-3,7-9,19-20H,4H2,1H3,(H2,12,14,21)/t7-,8-,9?,11+/m0/s1
InChIKeyPZULCSSSIQZCHY-OLHFHDQRSA-N
XLogP-1.35
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
CID 175678131
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 91164754
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
CID 58602398
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
4-amino-1-[5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 22677591
4-amino-1-[(2R,3R,4S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 23519654
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid
CID 91415720
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
[(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 91509156
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
CID 134518521

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 71101442) is [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is PZULCSSSIQZCHY-OLHFHDQRSA-N. The full InChI is InChI=1S/C11H14N6O6/c1-5(18)22-4-11(15-16-13)8(20)7(19)9(23-11)17-3-2-6(12)14-10(17)21/h2-3,7-9,19-20H,4H2,1H3,(H2,12,14,21)/t7-,8-,9?,11+/m0/s1.
What are the key properties of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 326.27 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 71101442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).