[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

C11H18N5O12P3 — CID 131698820

IUPAC[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOP(=O)(O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C11H18N5O12P3/c1-25-31(24,28-30(22,23)4-29(19,20)21)27-11-7(18)6(17)10(26-11)16-3-15-5-8(12)13-2-14-9(5)16/h2-3,6-7,10-11,17-18H,4H2,1H3,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,7+,10-,11-,31?/m1/s1
InChIKeyXKXKOCMUOOWGDP-HCWZZVAASA-N
MW505.21 g/mol
LogP-0.91
Rot. Bonds8

About [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 131698820) has the molecular formula C11H18N5O12P3 and a molecular weight of 505.21 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID131698820
Molecular FormulaC11H18N5O12P3
Molecular Weight505.21 g/mol
Exact Mass505.02
IUPAC Name[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOP(=O)(O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C11H18N5O12P3/c1-25-31(24,28-30(22,23)4-29(19,20)21)27-11-7(18)6(17)10(26-11)16-3-15-5-8(12)13-2-14-9(5)16/h2-3,6-7,10-11,17-18H,4H2,1H3,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,7+,10-,11-,31?/m1/s1
InChIKeyXKXKOCMUOOWGDP-HCWZZVAASA-N
XLogP-0.91
TPSA258.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
CID 3615191
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 46228943
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 11766976
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 91383278
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 155537251
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 172640163
CID 172640163

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid (CID 131698820) is [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid is COP(=O)(O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O.
What is the InChIKey of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is XKXKOCMUOOWGDP-HCWZZVAASA-N. The full InChI is InChI=1S/C11H18N5O12P3/c1-25-31(24,28-30(22,23)4-29(19,20)21)27-11-7(18)6(17)10(26-11)16-3-15-5-8(12)13-2-14-9(5)16/h2-3,6-7,10-11,17-18H,4H2,1H3,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,7+,10-,11-,31?/m1/s1.
What are the key properties of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 505.21 g/mol, XLogP of -0.91, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 131698820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).