[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

C12H20N3O7P — CID 171568409

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCC1CC(O)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C12H20N3O7P/c1-7(2)22-23(18,19)20-6-8-5-9(16)11(21-8)15-4-3-10(13)14-12(15)17/h3-4,7-9,11,16H,5-6H2,1-2H3,(H,18,19)(H2,13,14,17)
InChIKeySXJZBBAMDFAXBD-UHFFFAOYSA-N
MW349.28 g/mol
LogP0.02
Rot. Bonds6

About [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 171568409) has the molecular formula C12H20N3O7P and a molecular weight of 349.28 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID171568409
Molecular FormulaC12H20N3O7P
Molecular Weight349.28 g/mol
Exact Mass349.10
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCC1CC(O)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C12H20N3O7P/c1-7(2)22-23(18,19)20-6-8-5-9(16)11(21-8)15-4-3-10(13)14-12(15)17/h3-4,7-9,11,16H,5-6H2,1-2H3,(H,18,19)(H2,13,14,17)
InChIKeySXJZBBAMDFAXBD-UHFFFAOYSA-N
XLogP0.02
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
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)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
S-[2-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 5274663
[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
CID 167120664
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 162597630
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
CID 101343631
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 25246306
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 171568409) is [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OCC1CC(O)C(n2ccc(N)nc2=O)O1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is SXJZBBAMDFAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O7P/c1-7(2)22-23(18,19)20-6-8-5-9(16)11(21-8)15-4-3-10(13)14-12(15)17/h3-4,7-9,11,16H,5-6H2,1-2H3,(H,18,19)(H2,13,14,17).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 349.28 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 171568409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).