(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C28H34N6O4 — CID 46876378

IUPAC(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(NCC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H34N6O4/c35-15-21-23(36)24(37)27(38-21)34-16-31-22-25(29-14-19-11-6-10-18-9-4-5-12-20(18)19)32-28(33-26(22)34)30-13-17-7-2-1-3-8-17/h4-6,9-12,16-17,21,23-24,27,35-37H,1-3,7-8,13-15H2,(H2,29,30,32,33)/t21-,23-,24-,27?/m1/s1
InChIKeyDAEYRPPCCZPAAZ-XZSCCTSWSA-N
MW518.62 g/mol
LogP3.20
Rot. Bonds8

About (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876378) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876378
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(NCC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H34N6O4/c35-15-21-23(36)24(37)27(38-21)34-16-31-22-25(29-14-19-11-6-10-18-9-4-5-12-20(18)19)32-28(33-26(22)34)30-13-17-7-2-1-3-8-17/h4-6,9-12,16-17,21,23-24,27,35-37H,1-3,7-8,13-15H2,(H2,29,30,32,33)/t21-,23-,24-,27?/m1/s1
InChIKeyDAEYRPPCCZPAAZ-XZSCCTSWSA-N
XLogP3.20
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46875677
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 59875466
(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10738426
actinium;6-chloro-9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonitrile;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 157341896
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876378) is (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(NCC4CCCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DAEYRPPCCZPAAZ-XZSCCTSWSA-N. The full InChI is InChI=1S/C28H34N6O4/c35-15-21-23(36)24(37)27(38-21)34-16-31-22-25(29-14-19-11-6-10-18-9-4-5-12-20(18)19)32-28(33-26(22)34)30-13-17-7-2-1-3-8-17/h4-6,9-12,16-17,21,23-24,27,35-37H,1-3,7-8,13-15H2,(H2,29,30,32,33)/t21-,23-,24-,27?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 518.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).