[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N5O15P3 — CID 134603319

IUPAC[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)C(N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C10H16N5O15P3/c1-26-10(4-27-32(22,23)30-33(24,25)29-31(19,20)21)7(17)6(13-14-11)8(28-10)15-3-2-5(16)12-9(15)18/h2-3,6-8,17H,4H2,1H3,(H,22,23)(H,24,25)(H,12,16,18)(H2,19,20,21)/t6?,7-,8+,10+/m0/s1
InChIKeyCOGCXHCJDOPFSS-NQHCQLFLSA-N
MW539.18 g/mol
LogP-1.21
Rot. Bonds10

About [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 134603319) has the molecular formula C10H16N5O15P3 and a molecular weight of 539.18 g/mol. Its IUPAC name is [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID134603319
Molecular FormulaC10H16N5O15P3
Molecular Weight539.18 g/mol
Exact Mass538.99
IUPAC Name[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)C(N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C10H16N5O15P3/c1-26-10(4-27-32(22,23)30-33(24,25)29-31(19,20)21)7(17)6(13-14-11)8(28-10)15-3-2-5(16)12-9(15)18/h2-3,6-8,17H,4H2,1H3,(H,22,23)(H,24,25)(H,12,16,18)(H2,19,20,21)/t6?,7-,8+,10+/m0/s1
InChIKeyCOGCXHCJDOPFSS-NQHCQLFLSA-N
XLogP-1.21
TPSA302.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.18
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118191443
[[4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171323050
[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487661
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
[[(1R,3R,4R,7S)-3-(2,4-dioxopyrimidin-1-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125303
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123502933
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121245855
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137282428
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123760271
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175344269
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 134603319) is [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)C(N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is COGCXHCJDOPFSS-NQHCQLFLSA-N. The full InChI is InChI=1S/C10H16N5O15P3/c1-26-10(4-27-32(22,23)30-33(24,25)29-31(19,20)21)7(17)6(13-14-11)8(28-10)15-3-2-5(16)12-9(15)18/h2-3,6-8,17H,4H2,1H3,(H,22,23)(H,24,25)(H,12,16,18)(H2,19,20,21)/t6?,7-,8+,10+/m0/s1.
What are the key properties of [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 539.18 g/mol, XLogP of -1.21, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 134603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).