potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate

C9H13KN3O8P — CID 176507774

IUPACpotassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
SMILES[H]/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c([O-])n1.[K+]
InChIInChI=1S/C9H14N3O8P.K/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
InChIKeyZFVIUJJWAXAQHV-IAIGYFSYSA-M
MW361.29 g/mol
LogP-5.83
Rot. Bonds4

About potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate

potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate (PubChem CID 176507774) has the molecular formula C9H13KN3O8P and a molecular weight of 361.29 g/mol. Its IUPAC name is potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate.

Molecular Properties

Compound Namepotassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
PubChem CID176507774
Molecular FormulaC9H13KN3O8P
Molecular Weight361.29 g/mol
Exact Mass361.01
IUPAC Namepotassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
SMILES[H]/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c([O-])n1.[K+]
InChIInChI=1S/C9H14N3O8P.K/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
InChIKeyZFVIUJJWAXAQHV-IAIGYFSYSA-M
XLogP-5.83
TPSA181.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 5-5.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 131674894
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
CID 137319840
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(methylamino)-4-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 52952496
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060
[3,4-dihydroxy-5-(4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 3274684

Frequently Asked Questions

What is the IUPAC name of potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate?
The IUPAC name of potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate (CID 176507774) is potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate.
What is the SMILES notation for potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate?
The canonical SMILES for potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate is [H]/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c([O-])n1.[K+].
What is the InChIKey of potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate?
The InChIKey is ZFVIUJJWAXAQHV-IAIGYFSYSA-M. The full InChI is InChI=1S/C9H14N3O8P.K/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1.
What are the key properties of potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate?
potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate has a molecular weight of 361.29 g/mol, XLogP of -5.83, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate is sourced from PubChem (CID 176507774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).