sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate

C9H17N3NaO16P3 — CID 165430234

IUPACsodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate
SMILESNc1ccnc(=O)[nH]1.O=P(O)(O)OP(=O)(O)OP(=O)([O-])OC1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C5H13O15P3.C4H5N3O.Na/c6-1-2(7)4(9)17-5(3(1)8)18-22(13,14)20-23(15,16)19-21(10,11)12;5-3-1-2-6-4(8)7-3;/h1-9H,(H,13,14)(H,15,16)(H2,10,11,12);1-2H,(H3,5,6,7,8);/q;;+1/p-1/t1-,2-,3-,4?,5?;;/m0../s1
InChIKeySPXUREOIGHFOFK-XBRLBNOSSA-M
MW539.15 g/mol
LogP-7.19
Rot. Bonds6

About sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate

sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate (PubChem CID 165430234) has the molecular formula C9H17N3NaO16P3 and a molecular weight of 539.15 g/mol. Its IUPAC name is sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate.

Molecular Properties

Compound Namesodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate
PubChem CID165430234
Molecular FormulaC9H17N3NaO16P3
Molecular Weight539.15 g/mol
Exact Mass538.97
IUPAC Namesodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate
SMILESNc1ccnc(=O)[nH]1.O=P(O)(O)OP(=O)(O)OP(=O)([O-])OC1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C5H13O15P3.C4H5N3O.Na/c6-1-2(7)4(9)17-5(3(1)8)18-22(13,14)20-23(15,16)19-21(10,11)12;5-3-1-2-6-4(8)7-3;/h1-9H,(H,13,14)(H,15,16)(H2,10,11,12);1-2H,(H3,5,6,7,8);/q;;+1/p-1/t1-,2-,3-,4?,5?;;/m0../s1
InChIKeySPXUREOIGHFOFK-XBRLBNOSSA-M
XLogP-7.19
TPSA324.57 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.15
LogP ≤ 5-7.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
CID 88512732
6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal
CID 174839766
6-amino-1H-pyrimidin-2-one;carbamic acid
CID 67723788
disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 160552839
phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate
CID 59997798
6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 70576764
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one
CID 66686495
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(213C)oxan-2-yl] phosphate
CID 165412632
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
CID 140785231
[(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 175675981

Frequently Asked Questions

What is the IUPAC name of sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate?
The IUPAC name of sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate (CID 165430234) is sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate.
What is the SMILES notation for sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate?
The canonical SMILES for sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate is Nc1ccnc(=O)[nH]1.O=P(O)(O)OP(=O)(O)OP(=O)([O-])OC1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate?
The InChIKey is SPXUREOIGHFOFK-XBRLBNOSSA-M. The full InChI is InChI=1S/C5H13O15P3.C4H5N3O.Na/c6-1-2(7)4(9)17-5(3(1)8)18-22(13,14)20-23(15,16)19-21(10,11)12;5-3-1-2-6-4(8)7-3;/h1-9H,(H,13,14)(H,15,16)(H2,10,11,12);1-2H,(H3,5,6,7,8);/q;;+1/p-1/t1-,2-,3-,4?,5?;;/m0../s1.
What are the key properties of sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate?
sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate has a molecular weight of 539.15 g/mol, XLogP of -7.19, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate is sourced from PubChem (CID 165430234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).