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

C14H20N6O6 — CID 175678131

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N6O6/c1-2-3-4-9(21)25-7-14(18-19-16)11(23)10(22)12(26-14)20-6-5-8(15)17-13(20)24/h5-6,10-12,22-23H,2-4,7H2,1H3,(H2,15,17,24)/t10-,11+,12-,14-/m1/s1
InChIKeyKBZMLVHFDNNTGZ-GFQSEFKGSA-N
MW368.35 g/mol
LogP-0.18
Rot. Bonds7

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

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate (PubChem CID 175678131) has the molecular formula C14H20N6O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
PubChem CID175678131
Molecular FormulaC14H20N6O6
Molecular Weight368.35 g/mol
Exact Mass368.14
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N6O6/c1-2-3-4-9(21)25-7-14(18-19-16)11(23)10(22)12(26-14)20-6-5-8(15)17-13(20)24/h5-6,10-12,22-23H,2-4,7H2,1H3,(H2,15,17,24)/t10-,11+,12-,14-/m1/s1
InChIKeyKBZMLVHFDNNTGZ-GFQSEFKGSA-N
XLogP-0.18
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 5-0.18
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)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 91164754
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 71101442
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
[(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-[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
ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
CID 45270034
[(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
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
CID 58602398
octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141242732
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate (CID 175678131) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate?
The InChIKey is KBZMLVHFDNNTGZ-GFQSEFKGSA-N. The full InChI is InChI=1S/C14H20N6O6/c1-2-3-4-9(21)25-7-14(18-19-16)11(23)10(22)12(26-14)20-6-5-8(15)17-13(20)24/h5-6,10-12,22-23H,2-4,7H2,1H3,(H2,15,17,24)/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate?
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate has a molecular weight of 368.35 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 175678131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).