[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H22N5O12P3 — CID 154589599

IUPAC[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC
InChIInChI=1S/C13H22N5O12P3/c1-26-10-7(4-28-32(22,23)30-33(24,25)29-31(19,20)21)3-8(11(10)27-2)18-6-17-9-12(14)15-5-16-13(9)18/h5-8,10-11H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t7-,8-,10?,11-/m1/s1
InChIKeyKFEJTROVGHLIEO-ZUCSDGAKSA-N
MW533.26 g/mol
LogP0.34
Rot. Bonds10

About [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 154589599) has the molecular formula C13H22N5O12P3 and a molecular weight of 533.26 g/mol. Its IUPAC name is [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID154589599
Molecular FormulaC13H22N5O12P3
Molecular Weight533.26 g/mol
Exact Mass533.05
IUPAC Name[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC
InChIInChI=1S/C13H22N5O12P3/c1-26-10-7(4-28-32(22,23)30-33(24,25)29-31(19,20)21)3-8(11(10)27-2)18-6-17-9-12(14)15-5-16-13(9)18/h5-8,10-11H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t7-,8-,10?,11-/m1/s1
InChIKeyKFEJTROVGHLIEO-ZUCSDGAKSA-N
XLogP0.34
TPSA247.90 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.26
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87194317
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 154589599) is [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC.
What is the InChIKey of [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KFEJTROVGHLIEO-ZUCSDGAKSA-N. The full InChI is InChI=1S/C13H22N5O12P3/c1-26-10-7(4-28-32(22,23)30-33(24,25)29-31(19,20)21)3-8(11(10)27-2)18-6-17-9-12(14)15-5-16-13(9)18/h5-8,10-11H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t7-,8-,10?,11-/m1/s1.
What are the key properties of [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 533.26 g/mol, XLogP of 0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 154589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).