[1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate

C10H16N3O8P — CID 171390727

IUPAC[1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](C(CO)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C10H16N3O8P/c11-7-1-2-13(10(16)12-7)8-3-5(15)9(20-8)6(4-14)21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H2,11,12,16)(H2,17,18,19)/t5-,6?,8+,9-/m0/s1
InChIKeyWEUOHXWORIXBSB-WJLWMPMHSA-N
MW337.23 g/mol
LogP-2.06
Rot. Bonds5

About [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate

[1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (PubChem CID 171390727) has the molecular formula C10H16N3O8P and a molecular weight of 337.23 g/mol. Its IUPAC name is [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
PubChem CID171390727
Molecular FormulaC10H16N3O8P
Molecular Weight337.23 g/mol
Exact Mass337.07
IUPAC Name[1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](C(CO)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C10H16N3O8P/c11-7-1-2-13(10(16)12-7)8-3-5(15)9(20-8)6(4-14)21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H2,11,12,16)(H2,17,18,19)/t5-,6?,8+,9-/m0/s1
InChIKeyWEUOHXWORIXBSB-WJLWMPMHSA-N
XLogP-2.06
TPSA177.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 5-2.06
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

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54422357
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
[(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
[[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dibromomethyl]phosphonic acid
CID 134163703
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 13188950
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The IUPAC name of [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (CID 171390727) is [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.
What is the SMILES notation for [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The canonical SMILES for [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is Nc1ccn([C@H]2C[C@H](O)[C@@H](C(CO)OP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The InChIKey is WEUOHXWORIXBSB-WJLWMPMHSA-N. The full InChI is InChI=1S/C10H16N3O8P/c11-7-1-2-13(10(16)12-7)8-3-5(15)9(20-8)6(4-14)21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H2,11,12,16)(H2,17,18,19)/t5-,6?,8+,9-/m0/s1.
What are the key properties of [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
[1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate has a molecular weight of 337.23 g/mol, XLogP of -2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is sourced from PubChem (CID 171390727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).