[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid

C12H18N5O6P — CID 155792881

IUPAC[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(C)(=O)O
InChIInChI=1S/C12H18N5O6P/c1-21-3-6-9(23-24(2,19)20)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H,19,20)(H2,13,14,15)/t6-,8?,9+,12-/m1/s1
InChIKeyHFTJMOJYOTZKCH-WURNFRPNSA-N
MW359.28 g/mol
LogP-0.49
Rot. Bonds5

About [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid (PubChem CID 155792881) has the molecular formula C12H18N5O6P and a molecular weight of 359.28 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
PubChem CID155792881
Molecular FormulaC12H18N5O6P
Molecular Weight359.28 g/mol
Exact Mass359.10
IUPAC Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(C)(=O)O
InChIInChI=1S/C12H18N5O6P/c1-21-3-6-9(23-24(2,19)20)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H,19,20)(H2,13,14,15)/t6-,8?,9+,12-/m1/s1
InChIKeyHFTJMOJYOTZKCH-WURNFRPNSA-N
XLogP-0.49
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
CID 76783715
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985221
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid (CID 155792881) is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid is COC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(C)(=O)O.
What is the InChIKey of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The InChIKey is HFTJMOJYOTZKCH-WURNFRPNSA-N. The full InChI is InChI=1S/C12H18N5O6P/c1-21-3-6-9(23-24(2,19)20)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H,19,20)(H2,13,14,15)/t6-,8?,9+,12-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid has a molecular weight of 359.28 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 155792881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).