(1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C11H18N4O3 — CID 121477898

IUPAC(1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(N)ncnc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H18N4O3/c1-5-10(12)13-4-14-11(5)15-7-2-6(3-16)8(17)9(7)18/h4,6-9,16-18H,2-3H2,1H3,(H3,12,13,14,15)/t6-,7-,8-,9+/m1/s1
InChIKeyXKCYDZYAOZLTKJ-BGZDPUMWSA-N
MW254.29 g/mol
LogP-1.12
Rot. Bonds3

About (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 121477898) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID121477898
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(N)ncnc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H18N4O3/c1-5-10(12)13-4-14-11(5)15-7-2-6(3-16)8(17)9(7)18/h4,6-9,16-18H,2-3H2,1H3,(H3,12,13,14,15)/t6-,7-,8-,9+/m1/s1
InChIKeyXKCYDZYAOZLTKJ-BGZDPUMWSA-N
XLogP-1.12
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 121477898) is (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1c(N)ncnc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is XKCYDZYAOZLTKJ-BGZDPUMWSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-10(12)13-4-14-11(5)15-7-2-6(3-16)8(17)9(7)18/h4,6-9,16-18H,2-3H2,1H3,(H3,12,13,14,15)/t6-,7-,8-,9+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 254.29 g/mol, XLogP of -1.12, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(6-amino-5-methylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 121477898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).