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

C17H26N6O4 — CID 10738426

IUPAC(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCC2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H26N6O4/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,1-7H2,(H3,18,19,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyQDRQXXPINGYEBU-XNIJJKJLSA-N
MW378.43 g/mol
LogP0.01
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10738426) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10738426
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCC2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H26N6O4/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,1-7H2,(H3,18,19,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyQDRQXXPINGYEBU-XNIJJKJLSA-N
XLogP0.01
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875737
(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;carbanide;bis(cyclopentane);(2R,3S,5R)-2-[6-(cyclopentylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;bis(iron(2+));methane;methoxycyclopentane
CID 162272130
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876378
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10738426) is (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NCC2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QDRQXXPINGYEBU-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H26N6O4/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,1-7H2,(H3,18,19,21,22)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 378.43 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10738426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).