(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol

C12H16N4O5 — CID 59795692

IUPAC(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(O)CO
InChIInChI=1S/C12H16N4O5/c13-9-6-1-2-16(10(6)15-5-14-9)11-12(20,4-18)8(19)7(3-17)21-11/h1-2,5,7-8,11,17-20H,3-4H2,(H2,13,14,15)/t7-,8?,11-,12-/m1/s1
InChIKeyKGJUMKNRILMXFE-GXYJHATRSA-N
MW296.28 g/mol
LogP-2.01
Rot. Bonds3

About (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol

(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59795692) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
PubChem CID59795692
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(O)CO
InChIInChI=1S/C12H16N4O5/c13-9-6-1-2-16(10(6)15-5-14-9)11-12(20,4-18)8(19)7(3-17)21-11/h1-2,5,7-8,11,17-20H,3-4H2,(H2,13,14,15)/t7-,8?,11-,12-/m1/s1
InChIKeyKGJUMKNRILMXFE-GXYJHATRSA-N
XLogP-2.01
TPSA146.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 58196160
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-cyclopropyl-5-(2-hydroxyethyl)oxolane-3,4-diol
CID 91602045
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 86586078
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-(hydroxymethyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 11515042
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 161144380

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol (CID 59795692) is (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(O)CO.
What is the InChIKey of (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KGJUMKNRILMXFE-GXYJHATRSA-N. The full InChI is InChI=1S/C12H16N4O5/c13-9-6-1-2-16(10(6)15-5-14-9)11-12(20,4-18)8(19)7(3-17)21-11/h1-2,5,7-8,11,17-20H,3-4H2,(H2,13,14,15)/t7-,8?,11-,12-/m1/s1.
What are the key properties of (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 296.28 g/mol, XLogP of -2.01, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59795692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).