[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C20H24N5O7P — CID 146473097

IUPAC[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N5O7P/c26-16-14(7-31-10-33(28,29)30)32-20(17(16)27)25-9-23-15-18(21-8-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)13/h1-4,8-9,13-14,16-17,20,26-27H,5-7,10H2,(H,21,22,24)(H2,28,29,30)/t13?,14-,16-,17-,20-/m1/s1
InChIKeyPPGADOMBHKUNNX-UEXBNONGSA-N
MW477.41 g/mol
LogP0.70
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146473097) has the molecular formula C20H24N5O7P and a molecular weight of 477.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146473097
Molecular FormulaC20H24N5O7P
Molecular Weight477.41 g/mol
Exact Mass477.14
IUPAC Name[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N5O7P/c26-16-14(7-31-10-33(28,29)30)32-20(17(16)27)25-9-23-15-18(21-8-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)13/h1-4,8-9,13-14,16-17,20,26-27H,5-7,10H2,(H,21,22,24)(H2,28,29,30)/t13?,14-,16-,17-,20-/m1/s1
InChIKeyPPGADOMBHKUNNX-UEXBNONGSA-N
XLogP0.70
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Related Compounds

2-[(2R,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296189
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14888630
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908
[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 67164381
[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472837
(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70402133
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366
(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70491646

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146473097) is [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is PPGADOMBHKUNNX-UEXBNONGSA-N. The full InChI is InChI=1S/C20H24N5O7P/c26-16-14(7-31-10-33(28,29)30)32-20(17(16)27)25-9-23-15-18(21-8-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)13/h1-4,8-9,13-14,16-17,20,26-27H,5-7,10H2,(H,21,22,24)(H2,28,29,30)/t13?,14-,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 477.41 g/mol, XLogP of 0.70, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146473097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).