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

C13H22N5O10P3 — CID 166711791

IUPAC[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1(C)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H22N5O10P3/c1-13(2)4-8(5-26-30(22,23)28-31(24,25)27-29(19,20)21)3-9(13)18-7-17-10-11(14)15-6-16-12(10)18/h6-9H,3-5H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t8-,9+/m0/s1
InChIKeyOMNCNVIHWFISPF-DTWKUNHWSA-N
MW501.27 g/mol
LogP1.73
Rot. Bonds8

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

[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 166711791) has the molecular formula C13H22N5O10P3 and a molecular weight of 501.27 g/mol. Its IUPAC name is [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID166711791
Molecular FormulaC13H22N5O10P3
Molecular Weight501.27 g/mol
Exact Mass501.06
IUPAC Name[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1(C)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H22N5O10P3/c1-13(2)4-8(5-26-30(22,23)28-31(24,25)27-29(19,20)21)3-9(13)18-7-17-10-11(14)15-6-16-12(10)18/h6-9H,3-5H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t8-,9+/m0/s1
InChIKeyOMNCNVIHWFISPF-DTWKUNHWSA-N
XLogP1.73
TPSA229.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.27
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(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
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
CID 131872177
CID 131872177
[(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
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010

Frequently Asked Questions

What is the IUPAC name of [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 166711791) is [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(C)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OMNCNVIHWFISPF-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H22N5O10P3/c1-13(2)4-8(5-26-30(22,23)28-31(24,25)27-29(19,20)21)3-9(13)18-7-17-10-11(14)15-6-16-12(10)18/h6-9H,3-5H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t8-,9+/m0/s1.
What are the key properties of [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 501.27 g/mol, XLogP of 1.73, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 166711791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).