(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol

C17H16F2N4O3 — CID 71615265

IUPAC(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2[C@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C17H16F2N4O3/c18-17(19)13(25)11(7-24)26-16(17)23-6-10(9-4-2-1-3-5-9)12-14(20)21-8-22-15(12)23/h1-6,8,11,13,16,24-25H,7H2,(H2,20,21,22)/t11-,13-,16+/m1/s1
InChIKeyRXJLCOARAXYZGZ-KFNAQCHYSA-N
MW362.34 g/mol
LogP1.57
Rot. Bonds3

About (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 71615265) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID71615265
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2[C@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C17H16F2N4O3/c18-17(19)13(25)11(7-24)26-16(17)23-6-10(9-4-2-1-3-5-9)12-14(20)21-8-22-15(12)23/h1-6,8,11,13,16,24-25H,7H2,(H2,20,21,22)/t11-,13-,16+/m1/s1
InChIKeyRXJLCOARAXYZGZ-KFNAQCHYSA-N
XLogP1.57
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3R,4R,5R)-2-(4-amino-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46185996
(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 89263070
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292902
(2R,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70837587
N-[7-[(2R,3R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-3-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 71088754
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol (CID 71615265) is (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(-c1ccccc1)cn2[C@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is RXJLCOARAXYZGZ-KFNAQCHYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c18-17(19)13(25)11(7-24)26-16(17)23-6-10(9-4-2-1-3-5-9)12-14(20)21-8-22-15(12)23/h1-6,8,11,13,16,24-25H,7H2,(H2,20,21,22)/t11-,13-,16+/m1/s1.
What are the key properties of (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 362.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 71615265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).