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

C15H18N6O4 — CID 71267822

IUPAC(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4cc[nH]c4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C15H18N6O4/c22-5-9-11(23)12(24)15(25-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-1-2-16-3-8/h1-3,6-7,9,11-12,15-16,22-24H,4-5H2,(H,17,18,19)/t9-,11?,12+,15-/m1/s1
InChIKeyCVJYKJPGSPXZJM-BWIWHEPQSA-N
MW346.35 g/mol
LogP-0.62
Rot. Bonds5

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

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 71267822) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID71267822
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4cc[nH]c4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C15H18N6O4/c22-5-9-11(23)12(24)15(25-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-1-2-16-3-8/h1-3,6-7,9,11-12,15-16,22-24H,4-5H2,(H,17,18,19)/t9-,11?,12+,15-/m1/s1
InChIKeyCVJYKJPGSPXZJM-BWIWHEPQSA-N
XLogP-0.62
TPSA141.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(thiophen-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 86676862
(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
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol (CID 71267822) is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCc4cc[nH]c4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is CVJYKJPGSPXZJM-BWIWHEPQSA-N. The full InChI is InChI=1S/C15H18N6O4/c22-5-9-11(23)12(24)15(25-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-1-2-16-3-8/h1-3,6-7,9,11-12,15-16,22-24H,4-5H2,(H,17,18,19)/t9-,11?,12+,15-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 346.35 g/mol, XLogP of -0.62, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 71267822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).