[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid

C14H21N6O5P — CID 154927053

IUPAC[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(N)O)O2)c(=O)[nH]1
InChIInChI=1S/C14H21N6O5P/c1-7(2)12(21)18-14-17-11-10(13(22)19-14)16-6-20(11)9-4-3-8(25-9)5-24-26(15)23/h6-9,23H,3-5,15H2,1-2H3,(H2,17,18,19,21,22)/t8-,9+,26?/m0/s1
InChIKeyHBOIJEVIOBWIKN-NZTGGNNDSA-N
MW384.33 g/mol
LogP0.59
Rot. Bonds6

About [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid

[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid (PubChem CID 154927053) has the molecular formula C14H21N6O5P and a molecular weight of 384.33 g/mol. Its IUPAC name is [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid.

Molecular Properties

Compound Name[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid
PubChem CID154927053
Molecular FormulaC14H21N6O5P
Molecular Weight384.33 g/mol
Exact Mass384.13
IUPAC Name[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(N)O)O2)c(=O)[nH]1
InChIInChI=1S/C14H21N6O5P/c1-7(2)12(21)18-14-17-11-10(13(22)19-14)16-6-20(11)9-4-3-8(25-9)5-24-26(15)23/h6-9,23H,3-5,15H2,1-2H3,(H2,17,18,19,21,22)/t8-,9+,26?/m0/s1
InChIKeyHBOIJEVIOBWIKN-NZTGGNNDSA-N
XLogP0.59
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
N-[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;chloro-deuterio-tritiomethane;N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane
CID 158950729
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
CID 166026691
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid?
The IUPAC name of [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid (CID 154927053) is [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid.
What is the SMILES notation for [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid?
The canonical SMILES for [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(N)O)O2)c(=O)[nH]1.
What is the InChIKey of [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid?
The InChIKey is HBOIJEVIOBWIKN-NZTGGNNDSA-N. The full InChI is InChI=1S/C14H21N6O5P/c1-7(2)12(21)18-14-17-11-10(13(22)19-14)16-6-20(11)9-4-3-8(25-9)5-24-26(15)23/h6-9,23H,3-5,15H2,1-2H3,(H2,17,18,19,21,22)/t8-,9+,26?/m0/s1.
What are the key properties of [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid?
[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid has a molecular weight of 384.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid is sourced from PubChem (CID 154927053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).