[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18N3O11P3 — CID 158607566

IUPAC[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn(C2C=CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)nc1N
InChIInChI=1S/C11H18N3O11P3/c1-7-5-14(11(15)13-10(7)12)9-3-2-8(4-9)6-23-27(19,20)25-28(21,22)24-26(16,17)18/h2-3,5,8-9H,4,6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)
InChIKeyKXLQFYKXACNXTA-UHFFFAOYSA-N
MW461.20 g/mol
LogP0.59
Rot. Bonds8

About [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158607566) has the molecular formula C11H18N3O11P3 and a molecular weight of 461.20 g/mol. Its IUPAC name is [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID158607566
Molecular FormulaC11H18N3O11P3
Molecular Weight461.20 g/mol
Exact Mass461.02
IUPAC Name[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn(C2C=CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)nc1N
InChIInChI=1S/C11H18N3O11P3/c1-7-5-14(11(15)13-10(7)12)9-3-2-8(4-9)6-23-27(19,20)25-28(21,22)24-26(16,17)18/h2-3,5,8-9H,4,6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)
InChIKeyKXLQFYKXACNXTA-UHFFFAOYSA-N
XLogP0.59
TPSA220.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118691053
[[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365118
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89495465
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
[[(2R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87535753
[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 164881742

Frequently Asked Questions

What is the IUPAC name of [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158607566) is [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn(C2C=CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)nc1N.
What is the InChIKey of [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KXLQFYKXACNXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O11P3/c1-7-5-14(11(15)13-10(7)12)9-3-2-8(4-9)6-23-27(19,20)25-28(21,22)24-26(16,17)18/h2-3,5,8-9H,4,6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18).
What are the key properties of [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 461.20 g/mol, XLogP of 0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158607566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).