(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol

C27H29N5O5 — CID 70402133

IUPAC(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC(OCc1ccccc1)[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H29N5O5/c33-21-22(34)26(37-23(21)27(35)36-13-16-7-2-1-3-8-16)32-15-30-20-24(28-14-29-25(20)32)31-19-12-6-10-17-9-4-5-11-18(17)19/h1-5,7-9,11,14-15,19,21-23,26-27,33-35H,6,10,12-13H2,(H,28,29,31)/t19?,21-,22+,23-,26+,27?/m0/s1
InChIKeyVEKCGIMVICDDNQ-LCNRAAIVSA-N
MW503.56 g/mol
LogP2.47
Rot. Bonds7

About (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 70402133) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID70402133
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC(OCc1ccccc1)[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H29N5O5/c33-21-22(34)26(37-23(21)27(35)36-13-16-7-2-1-3-8-16)32-15-30-20-24(28-14-29-25(20)32)31-19-12-6-10-17-9-4-5-11-18(17)19/h1-5,7-9,11,14-15,19,21-23,26-27,33-35H,6,10,12-13H2,(H,28,29,31)/t19?,21-,22+,23-,26+,27?/m0/s1
InChIKeyVEKCGIMVICDDNQ-LCNRAAIVSA-N
XLogP2.47
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
CID 14888652
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
(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,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
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
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
9-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)purin-6-amine
CID 163348579
2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14888630
[(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
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
4-[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxybutanamide
CID 22837731
[(2S,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methoxyoxolan-2-yl]methanol
CID 67164152

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol is OC(OCc1ccccc1)[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is VEKCGIMVICDDNQ-LCNRAAIVSA-N. The full InChI is InChI=1S/C27H29N5O5/c33-21-22(34)26(37-23(21)27(35)36-13-16-7-2-1-3-8-16)32-15-30-20-24(28-14-29-25(20)32)31-19-12-6-10-17-9-4-5-11-18(17)19/h1-5,7-9,11,14-15,19,21-23,26-27,33-35H,6,10,12-13H2,(H,28,29,31)/t19?,21-,22+,23-,26+,27?/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 503.56 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70402133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).