(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

C12H16N4O3 — CID 6480510

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-2,5-6,8-10,17-19H,3-4H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1
InChIKeyNWEFPWLRKOSAMD-QQRDMOCMSA-N
MW264.29 g/mol
LogP-0.71
Rot. Bonds2

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 6480510) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID6480510
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-2,5-6,8-10,17-19H,3-4H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1
InChIKeyNWEFPWLRKOSAMD-QQRDMOCMSA-N
XLogP-0.71
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 6480510) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is NWEFPWLRKOSAMD-QQRDMOCMSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-2,5-6,8-10,17-19H,3-4H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 264.29 g/mol, XLogP of -0.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 6480510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).