[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium

C20H23N9O14P3+3 — CID 135546674

IUPAC[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P+](=O)O[P+](=O)O[P+](=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22N9O14P3/c21-15-9-16(23-3-22-15)28(5-26-9)19-13(32)11(30)7(40-19)1-38-44(35)42-46(37)43-45(36)39-2-8-12(31)14(33)20(41-8)29-6-27-10-17(29)24-4-25-18(10)34/h3-8,11-14,19-20,30-33H,1-2H2,(H2-,21,22,23,24,25,34)/q+2/p+1/t7-,8+,11-,12+,13-,14+,19-,20+/m0/s1
InChIKeyNTXBCHXOUGKODB-QFPZEJIPSA-O
MW706.37 g/mol
LogP-1.18
Rot. Bonds12

About [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium (PubChem CID 135546674) has the molecular formula C20H23N9O14P3+3 and a molecular weight of 706.37 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium
PubChem CID135546674
Molecular FormulaC20H23N9O14P3+3
Molecular Weight706.37 g/mol
Exact Mass706.06
IUPAC Name[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P+](=O)O[P+](=O)O[P+](=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22N9O14P3/c21-15-9-16(23-3-22-15)28(5-26-9)19-13(32)11(30)7(40-19)1-38-44(35)42-46(37)43-45(36)39-2-8-12(31)14(33)20(41-8)29-6-27-10-17(29)24-4-25-18(10)34/h3-8,11-14,19-20,30-33H,1-2H2,(H2-,21,22,23,24,25,34)/q+2/p+1/t7-,8+,11-,12+,13-,14+,19-,20+/m0/s1
InChIKeyNTXBCHXOUGKODB-QFPZEJIPSA-O
XLogP-1.18
TPSA320.70 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.37
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono phosphate
CID 174600246
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57355659
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium
CID 87470182
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;(3R,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 57348609
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium?
The IUPAC name of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium (CID 135546674) is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium?
The canonical SMILES for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium is Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P+](=O)O[P+](=O)O[P+](=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium?
The InChIKey is NTXBCHXOUGKODB-QFPZEJIPSA-O. The full InChI is InChI=1S/C20H22N9O14P3/c21-15-9-16(23-3-22-15)28(5-26-9)19-13(32)11(30)7(40-19)1-38-44(35)42-46(37)43-45(36)39-2-8-12(31)14(33)20(41-8)29-6-27-10-17(29)24-4-25-18(10)34/h3-8,11-14,19-20,30-33H,1-2H2,(H2-,21,22,23,24,25,34)/q+2/p+1/t7-,8+,11-,12+,13-,14+,19-,20+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium?
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium has a molecular weight of 706.37 g/mol, XLogP of -1.18, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxy-oxophosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 135546674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).