[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid

C20H27N8O6P — CID 150305261

IUPAC[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid
SMILESCN(CCO[C@]1(O)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN)OP(N)O
InChIInChI=1S/C20H27N8O6P/c1-27(34-35(22)31)7-8-32-20(30)9-15(33-14(20)10-21)28-12-25-16-17(23-11-24-18(16)28)26-19(29)13-5-3-2-4-6-13/h2-6,11-12,14-15,30-31H,7-10,21-22H2,1H3,(H,23,24,26,29)/t14-,15-,20-,35?/m1/s1
InChIKeyBLMCKGSPWOCLDR-AYKXNXJNSA-N
MW506.46 g/mol
LogP0.07
Rot. Bonds10

About [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid

[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid (PubChem CID 150305261) has the molecular formula C20H27N8O6P and a molecular weight of 506.46 g/mol. Its IUPAC name is [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid.

Molecular Properties

Compound Name[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid
PubChem CID150305261
Molecular FormulaC20H27N8O6P
Molecular Weight506.46 g/mol
Exact Mass506.18
IUPAC Name[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid
SMILESCN(CCO[C@]1(O)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN)OP(N)O
InChIInChI=1S/C20H27N8O6P/c1-27(34-35(22)31)7-8-32-20(30)9-15(33-14(20)10-21)28-12-25-16-17(23-11-24-18(16)28)26-19(29)13-5-3-2-4-6-13/h2-6,11-12,14-15,30-31H,7-10,21-22H2,1H3,(H,23,24,26,29)/t14-,15-,20-,35?/m1/s1
InChIKeyBLMCKGSPWOCLDR-AYKXNXJNSA-N
XLogP0.07
TPSA196.13 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328131
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 58312284

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid?
The IUPAC name of [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid (CID 150305261) is [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid.
What is the SMILES notation for [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid?
The canonical SMILES for [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid is CN(CCO[C@]1(O)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN)OP(N)O.
What is the InChIKey of [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid?
The InChIKey is BLMCKGSPWOCLDR-AYKXNXJNSA-N. The full InChI is InChI=1S/C20H27N8O6P/c1-27(34-35(22)31)7-8-32-20(30)9-15(33-14(20)10-21)28-12-25-16-17(23-11-24-18(16)28)26-19(29)13-5-3-2-4-6-13/h2-6,11-12,14-15,30-31H,7-10,21-22H2,1H3,(H,23,24,26,29)/t14-,15-,20-,35?/m1/s1.
What are the key properties of [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid?
[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid has a molecular weight of 506.46 g/mol, XLogP of 0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid is sourced from PubChem (CID 150305261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).