[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate

C10H15N6O6P — CID 22841936

IUPAC[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=NC[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C10H15N6O6P/c11-8-1-2-16(10(17)14-8)9-3-6(4-13-15-12)7(22-9)5-21-23(18,19)20/h1-2,6-7,9H,3-5H2,(H2,11,14,17)(H2,18,19,20)/t6-,7-,9-/m1/s1
InChIKeyGHGUYGJKSOVFLF-ZXFLCMHBSA-N
MW346.24 g/mol
LogP0.15
Rot. Bonds6

About [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 22841936) has the molecular formula C10H15N6O6P and a molecular weight of 346.24 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID22841936
Molecular FormulaC10H15N6O6P
Molecular Weight346.24 g/mol
Exact Mass346.08
IUPAC Name[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=NC[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C10H15N6O6P/c11-8-1-2-16(10(17)14-8)9-3-6(4-13-15-12)7(22-9)5-21-23(18,19)20/h1-2,6-7,9H,3-5H2,(H2,11,14,17)(H2,18,19,20)/t6-,7-,9-/m1/s1
InChIKeyGHGUYGJKSOVFLF-ZXFLCMHBSA-N
XLogP0.15
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
CID 25323089
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405657
diazanium;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 158134154
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(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
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid;azane
CID 25128801
lithium [[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 171035873
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 22841936) is [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate is [N-]=[N+]=NC[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GHGUYGJKSOVFLF-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H15N6O6P/c11-8-1-2-16(10(17)14-8)9-3-6(4-13-15-12)7(22-9)5-21-23(18,19)20/h1-2,6-7,9H,3-5H2,(H2,11,14,17)(H2,18,19,20)/t6-,7-,9-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 346.24 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(azidomethyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 22841936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).