(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol

C12H17N5O4 — CID 91194798

IUPAC(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol
SMILESCNc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)nc2nc[nH]c12
InChIInChI=1S/C12H17N5O4/c1-12(20)7(19)5(3-18)21-8(12)11-16-9(13-2)6-10(17-11)15-4-14-6/h4-5,7-8,18-20H,3H2,1-2H3,(H2,13,14,15,16,17)/t5-,7-,8+,12-/m1/s1
InChIKeyJFGRIMXMNXJQTM-GVYNHYCVSA-N
MW295.30 g/mol
LogP-1.06
Rot. Bonds3

About (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol

(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol (PubChem CID 91194798) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol
PubChem CID91194798
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol
SMILESCNc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)nc2nc[nH]c12
InChIInChI=1S/C12H17N5O4/c1-12(20)7(19)5(3-18)21-8(12)11-16-9(13-2)6-10(17-11)15-4-14-6/h4-5,7-8,18-20H,3H2,1-2H3,(H2,13,14,15,16,17)/t5-,7-,8+,12-/m1/s1
InChIKeyJFGRIMXMNXJQTM-GVYNHYCVSA-N
XLogP-1.06
TPSA136.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol (CID 91194798) is (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol is CNc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)nc2nc[nH]c12.
What is the InChIKey of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol?
The InChIKey is JFGRIMXMNXJQTM-GVYNHYCVSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-12(20)7(19)5(3-18)21-8(12)11-16-9(13-2)6-10(17-11)15-4-14-6/h4-5,7-8,18-20H,3H2,1-2H3,(H2,13,14,15,16,17)/t5-,7-,8+,12-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol?
(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol has a molecular weight of 295.30 g/mol, XLogP of -1.06, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)-7H-purin-2-yl]oxolane-3,4-diol is sourced from PubChem (CID 91194798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).