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

C24H33N8O13P — CID 158245224

IUPAC(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(O)CO.Nc1ncnc2c1ccn2[C@@H]1O[C@H](OCP(=O)(O)O)C(O)[C@]1(O)CO
InChIInChI=1S/C12H17N4O8P.C12H16N4O5/c13-8-6-1-2-16(9(6)15-4-14-8)11-12(19,3-17)7(18)10(24-11)23-5-25(20,21)22;13-9-6-1-2-16(10(6)15-5-14-9)11-12(20,4-18)8(19)7(3-17)21-11/h1-2,4,7,10-11,17-19H,3,5H2,(H2,13,14,15)(H2,20,21,22);1-2,5,7-8,11,17-20H,3-4H2,(H2,13,14,15)/t7?,10-,11+,12+;7-,8?,11-,12-/m01/s1
InChIKeyGGAOXZUEGHPTKW-SONFUUKCSA-N
MW672.55 g/mol
LogP-3.91
Rot. Bonds8

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

(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid (PubChem CID 158245224) has the molecular formula C24H33N8O13P and a molecular weight of 672.55 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;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid
PubChem CID158245224
Molecular FormulaC24H33N8O13P
Molecular Weight672.55 g/mol
Exact Mass672.19
IUPAC Name(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(O)CO.Nc1ncnc2c1ccn2[C@@H]1O[C@H](OCP(=O)(O)O)C(O)[C@]1(O)CO
InChIInChI=1S/C12H17N4O8P.C12H16N4O5/c13-8-6-1-2-16(9(6)15-4-14-8)11-12(19,3-17)7(18)10(24-11)23-5-25(20,21)22;13-9-6-1-2-16(10(6)15-5-14-9)11-12(20,4-18)8(19)7(3-17)21-11/h1-2,4,7,10-11,17-19H,3,5H2,(H2,13,14,15)(H2,20,21,22);1-2,5,7-8,11,17-20H,3-4H2,(H2,13,14,15)/t7?,10-,11+,12+;7-,8?,11-,12-/m01/s1
InChIKeyGGAOXZUEGHPTKW-SONFUUKCSA-N
XLogP-3.91
TPSA340.29 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.55
LogP ≤ 5-3.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid with MolForge

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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;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid (CID 158245224) is (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid.
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;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for (2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid is Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(O)CO.Nc1ncnc2c1ccn2[C@@H]1O[C@H](OCP(=O)(O)O)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;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is GGAOXZUEGHPTKW-SONFUUKCSA-N. The full InChI is InChI=1S/C12H17N4O8P.C12H16N4O5/c13-8-6-1-2-16(9(6)15-4-14-8)11-12(19,3-17)7(18)10(24-11)23-5-25(20,21)22;13-9-6-1-2-16(10(6)15-5-14-9)11-12(20,4-18)8(19)7(3-17)21-11/h1-2,4,7,10-11,17-19H,3,5H2,(H2,13,14,15)(H2,20,21,22);1-2,5,7-8,11,17-20H,3-4H2,(H2,13,14,15)/t7?,10-,11+,12+;7-,8?,11-,12-/m01/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,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid?
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 672.55 g/mol, XLogP of -3.91, 8 rotatable bonds, 11 hydrogen bond donors, and 19 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;[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 158245224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).