(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

C26H30N6O4 — CID 163947812

IUPAC(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H30N6O4/c1-35-14-19-22(33)23(34)26(36-19)32-15-29-21-24(30-20(12-27)31-25(21)32)28-13-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19,22-23,26,33-34H,12-14,27H2,1H3,(H,28,30,31)/t19?,22-,23-,26-/m1/s1
InChIKeyRWRMJCVKEZQLAA-YCALUAGJSA-N
MW490.56 g/mol
LogP1.79
Rot. Bonds9

About (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 163947812) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID163947812
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H30N6O4/c1-35-14-19-22(33)23(34)26(36-19)32-15-29-21-24(30-20(12-27)31-25(21)32)28-13-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19,22-23,26,33-34H,12-14,27H2,1H3,(H,28,30,31)/t19?,22-,23-,26-/m1/s1
InChIKeyRWRMJCVKEZQLAA-YCALUAGJSA-N
XLogP1.79
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 59975316
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348463
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874163
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(2-methylpropylsulfonylamino)methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947458

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (CID 163947812) is (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is COCC1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is RWRMJCVKEZQLAA-YCALUAGJSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-35-14-19-22(33)23(34)26(36-19)32-15-29-21-24(30-20(12-27)31-25(21)32)28-13-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19,22-23,26,33-34H,12-14,27H2,1H3,(H,28,30,31)/t19?,22-,23-,26-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 490.56 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163947812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).