6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

C9H17N3O12P2 — CID 88512732

IUPAC6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
SMILESNc1ccnc(=O)[nH]1.O=P(O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C5H12O11P2.C4H5N3O/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11;5-3-1-2-6-4(8)7-3/h2-8H,1H2,(H,12,13)(H2,9,10,11);1-2H,(H3,5,6,7,8)/t2-,3-,4+,5?;/m1./s1
InChIKeyHZIPPRFTYAYPOM-CTBQCVJASA-N
MW421.19 g/mol
LogP-3.00
Rot. Bonds5

About 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate (PubChem CID 88512732) has the molecular formula C9H17N3O12P2 and a molecular weight of 421.19 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
PubChem CID88512732
Molecular FormulaC9H17N3O12P2
Molecular Weight421.19 g/mol
Exact Mass421.03
IUPAC Name6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
SMILESNc1ccnc(=O)[nH]1.O=P(O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C5H12O11P2.C4H5N3O/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11;5-3-1-2-6-4(8)7-3/h2-8H,1H2,(H,12,13)(H2,9,10,11);1-2H,(H3,5,6,7,8)/t2-,3-,4+,5?;/m1./s1
InChIKeyHZIPPRFTYAYPOM-CTBQCVJASA-N
XLogP-3.00
TPSA254.98 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500421.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium;6-amino-1H-pyrimidin-2-one;[hydroxy(phosphonooxy)phosphoryl] [(3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl] phosphate
CID 165430234
phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate
CID 175807194
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
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
CID 87650480
6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one
CID 90116262
6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal
CID 174839766
(4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 174381668

Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
The IUPAC name of 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate (CID 88512732) is 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate.
What is the SMILES notation for 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
The canonical SMILES for 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate is Nc1ccnc(=O)[nH]1.O=P(O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
The InChIKey is HZIPPRFTYAYPOM-CTBQCVJASA-N. The full InChI is InChI=1S/C5H12O11P2.C4H5N3O/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11;5-3-1-2-6-4(8)7-3/h2-8H,1H2,(H,12,13)(H2,9,10,11);1-2H,(H3,5,6,7,8)/t2-,3-,4+,5?;/m1./s1.
What are the key properties of 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate has a molecular weight of 421.19 g/mol, XLogP of -3.00, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 88512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).