(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H21N5O5 — CID 59801631

IUPAC(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C18H21N5O5/c1-27-18-21-15(19-7-10-5-3-2-4-6-10)12-16(22-18)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h2-6,9,11,13-14,17,24-26H,7-8H2,1H3,(H,19,21,22)/t11-,13?,14+,17-/m1/s1
InChIKeyINXYBPCTBWDZGE-OVHGWZCWSA-N
MW387.40 g/mol
LogP0.06
Rot. Bonds6

About (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59801631) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59801631
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C18H21N5O5/c1-27-18-21-15(19-7-10-5-3-2-4-6-10)12-16(22-18)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h2-6,9,11,13-14,17,24-26H,7-8H2,1H3,(H,19,21,22)/t11-,13?,14+,17-/m1/s1
InChIKeyINXYBPCTBWDZGE-OVHGWZCWSA-N
XLogP0.06
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
[(4R,6R,6aS)-4-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane
CID 165027119
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59801631) is (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1.
What is the InChIKey of (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is INXYBPCTBWDZGE-OVHGWZCWSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-27-18-21-15(19-7-10-5-3-2-4-6-10)12-16(22-18)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h2-6,9,11,13-14,17,24-26H,7-8H2,1H3,(H,19,21,22)/t11-,13?,14+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 387.40 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59801631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).