[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C20H24N9O13P2+ — CID 163609180

IUPAC[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)C2C(O)C(CO)OC2n2cnc3c(=O)[nH]c(=O)[nH]c32)C(O[P+](=O)O)C1O
InChIInChI=1S/C20H23N9O13P2/c21-14-8-15(23-3-22-14)28(4-24-8)18-11(32)12(42-43(35)36)7(41-18)2-39-44(37,38)13-10(31)6(1-30)40-19(13)29-5-25-9-16(29)26-20(34)27-17(9)33/h3-7,10-13,18-19,30-32H,1-2H2,(H5-,21,22,23,26,27,33,34,35,36,37,38)/p+1
InChIKeyFVXMMAOMTMIWCC-UHFFFAOYSA-O
MW660.41 g/mol
LogP-3.05
Rot. Bonds9

About [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 163609180) has the molecular formula C20H24N9O13P2+ and a molecular weight of 660.41 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID163609180
Molecular FormulaC20H24N9O13P2+
Molecular Weight660.41 g/mol
Exact Mass660.10
IUPAC Name[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)C2C(O)C(CO)OC2n2cnc3c(=O)[nH]c(=O)[nH]c32)C(O[P+](=O)O)C1O
InChIInChI=1S/C20H23N9O13P2/c21-14-8-15(23-3-22-14)28(4-24-8)18-11(32)12(42-43(35)36)7(41-18)2-39-44(37,38)13-10(31)6(1-30)40-19(13)29-5-25-9-16(29)26-20(34)27-17(9)33/h3-7,10-13,18-19,30-32H,1-2H2,(H5-,21,22,23,26,27,33,34,35,36,37,38)/p+1
InChIKeyFVXMMAOMTMIWCC-UHFFFAOYSA-O
XLogP-3.05
TPSA325.37 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.41
LogP ≤ 5-3.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 57356996
[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
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567331
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 173043436
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid
CID 137149263
[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium
CID 139575729
[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163640458
[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877383
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 101171118
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
CID 164575945

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 163609180) is [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)C2C(O)C(CO)OC2n2cnc3c(=O)[nH]c(=O)[nH]c32)C(O[P+](=O)O)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is FVXMMAOMTMIWCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N9O13P2/c21-14-8-15(23-3-22-14)28(4-24-8)18-11(32)12(42-43(35)36)7(41-18)2-39-44(37,38)13-10(31)6(1-30)40-19(13)29-5-25-9-16(29)26-20(34)27-17(9)33/h3-7,10-13,18-19,30-32H,1-2H2,(H5-,21,22,23,26,27,33,34,35,36,37,38)/p+1.
What are the key properties of [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
[5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 660.41 g/mol, XLogP of -3.05, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-2-[[[2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 163609180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).