(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one

C23H26N10O5 — CID 175071298

IUPAC(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one
SMILESNC1(Cc2ccccc2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C17H21N5O4.C6H5N5O/c18-17(6-10-4-2-1-3-5-10)14-15(19-8-21-17)22(9-20-14)16-13(25)12(24)11(7-23)26-16;7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-5,8,11-13,16,23-25H,6-7,9,18H2;1-2H,(H3,7,9,10,11,12)/t11-,12-,13-,16-,17?;/m1./s1
InChIKeyRGXWHRZPWJVWJU-HQIWXJELSA-N
MW522.53 g/mol
LogP-2.23
Rot. Bonds4

About (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one

(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one (PubChem CID 175071298) has the molecular formula C23H26N10O5 and a molecular weight of 522.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one
PubChem CID175071298
Molecular FormulaC23H26N10O5
Molecular Weight522.53 g/mol
Exact Mass522.21
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one
SMILESNC1(Cc2ccccc2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C17H21N5O4.C6H5N5O/c18-17(6-10-4-2-1-3-5-10)14-15(19-8-21-17)22(9-20-14)16-13(25)12(24)11(7-23)26-16;7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-5,8,11-13,16,23-25H,6-7,9,18H2;1-2H,(H3,7,9,10,11,12)/t11-,12-,13-,16-,17?;/m1./s1
InChIKeyRGXWHRZPWJVWJU-HQIWXJELSA-N
XLogP-2.23
TPSA233.81 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 150545063
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
CID 155885502
[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 162535210
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 139650701

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one (CID 175071298) is (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one is NC1(Cc2ccccc2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1nc2nccnc2c(=O)[nH]1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one?
The InChIKey is RGXWHRZPWJVWJU-HQIWXJELSA-N. The full InChI is InChI=1S/C17H21N5O4.C6H5N5O/c18-17(6-10-4-2-1-3-5-10)14-15(19-8-21-17)22(9-20-14)16-13(25)12(24)11(7-23)26-16;7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-5,8,11-13,16,23-25H,6-7,9,18H2;1-2H,(H3,7,9,10,11,12)/t11-,12-,13-,16-,17?;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one?
(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one has a molecular weight of 522.53 g/mol, XLogP of -2.23, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one is sourced from PubChem (CID 175071298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).