[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid

C17H21N6O5P — CID 54448047

IUPAC[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
SMILESNP(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H21N6O5P/c18-29(26)27-7-11-13(24)14(25)17(28-11)23-9-22-12-15(20-8-21-16(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,24-26H,6-7,18H2,(H,19,20,21)/t11-,13-,14-,17-,29?/m1/s1
InChIKeyWSYFLJXLPMADFW-WJTMPRQCSA-N
MW420.37 g/mol
LogP0.25
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid

[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid (PubChem CID 54448047) has the molecular formula C17H21N6O5P and a molecular weight of 420.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
PubChem CID54448047
Molecular FormulaC17H21N6O5P
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
SMILESNP(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H21N6O5P/c18-29(26)27-7-11-13(24)14(25)17(28-11)23-9-22-12-15(20-8-21-16(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,24-26H,6-7,18H2,(H,19,20,21)/t11-,13-,14-,17-,29?/m1/s1
InChIKeyWSYFLJXLPMADFW-WJTMPRQCSA-N
XLogP0.25
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
CID 57365904
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid (CID 54448047) is [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid is NP(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid?
The InChIKey is WSYFLJXLPMADFW-WJTMPRQCSA-N. The full InChI is InChI=1S/C17H21N6O5P/c18-29(26)27-7-11-13(24)14(25)17(28-11)23-9-22-12-15(20-8-21-16(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,24-26H,6-7,18H2,(H,19,20,21)/t11-,13-,14-,17-,29?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid?
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid has a molecular weight of 420.37 g/mol, XLogP of 0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid is sourced from PubChem (CID 54448047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).