(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol

C27H29N7O4 — CID 10918310

IUPAC(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
SMILESN[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)ncnc21
InChIInChI=1S/C27H29N7O4/c28-22-24(36)21(12-35)38-27(22)34-15-33-23-25(31-14-32-26(23)34)29-9-8-17-11-30-20-7-6-18(10-19(17)20)37-13-16-4-2-1-3-5-16/h1-7,10-11,14-15,21-22,24,27,30,35-36H,8-9,12-13,28H2,(H,29,31,32)/t21-,22-,24-,27-/m1/s1
InChIKeyYGBQFYZBCYDSRB-SPEYYTFGSA-N
MW515.57 g/mol
LogP2.12
Rot. Bonds9

About (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol

(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol (PubChem CID 10918310) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
PubChem CID10918310
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
SMILESN[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)ncnc21
InChIInChI=1S/C27H29N7O4/c28-22-24(36)21(12-35)38-27(22)34-15-33-23-25(31-14-32-26(23)34)29-9-8-17-11-30-20-7-6-18(10-19(17)20)37-13-16-4-2-1-3-5-16/h1-7,10-11,14-15,21-22,24,27,30,35-36H,8-9,12-13,28H2,(H,29,31,32)/t21-,22-,24-,27-/m1/s1
InChIKeyYGBQFYZBCYDSRB-SPEYYTFGSA-N
XLogP2.12
TPSA156.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 24832765
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
CID 11146786
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]-4-methoxyquinoline-2-carboxamide
CID 11735137
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771661
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol
CID 146830170
(2R,3S,4R,5R)-4-amino-5-[6-(benzhydrylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 11133806
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 154430284
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
CID 14888652

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol (CID 10918310) is (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol is N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol?
The InChIKey is YGBQFYZBCYDSRB-SPEYYTFGSA-N. The full InChI is InChI=1S/C27H29N7O4/c28-22-24(36)21(12-35)38-27(22)34-15-33-23-25(31-14-32-26(23)34)29-9-8-17-11-30-20-7-6-18(10-19(17)20)37-13-16-4-2-1-3-5-16/h1-7,10-11,14-15,21-22,24,27,30,35-36H,8-9,12-13,28H2,(H,29,31,32)/t21-,22-,24-,27-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol?
(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol has a molecular weight of 515.57 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 10918310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).