(2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol

C12H14F2N4O3 — CID 178006686

IUPAC(2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ccn2C[C@@H]1O[C@](F)(CO)[C@@H](F)[C@H]1O
InChIInChI=1S/C12H14F2N4O3/c13-9-8(20)7(21-12(9,14)4-19)3-18-2-1-6-10(15)16-5-17-11(6)18/h1-2,5,7-9,19-20H,3-4H2,(H2,15,16,17)/t7-,8-,9-,12+/m0/s1
InChIKeyIZTCEBUFJBROCG-PHGLEFOZSA-N
MW300.27 g/mol
LogP-0.23
Rot. Bonds3

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

(2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 178006686) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol
PubChem CID178006686
Molecular FormulaC12H14F2N4O3
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name(2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ccn2C[C@@H]1O[C@](F)(CO)[C@@H](F)[C@H]1O
InChIInChI=1S/C12H14F2N4O3/c13-9-8(20)7(21-12(9,14)4-19)3-18-2-1-6-10(15)16-5-17-11(6)18/h1-2,5,7-9,19-20H,3-4H2,(H2,15,16,17)/t7-,8-,9-,12+/m0/s1
InChIKeyIZTCEBUFJBROCG-PHGLEFOZSA-N
XLogP-0.23
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
(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
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol
CID 156787179
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(3R)-3-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol
CID 70829930
7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 141429263
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol (CID 178006686) is (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1ccn2C[C@@H]1O[C@](F)(CO)[C@@H](F)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is IZTCEBUFJBROCG-PHGLEFOZSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c13-9-8(20)7(21-12(9,14)4-19)3-18-2-1-6-10(15)16-5-17-11(6)18/h1-2,5,7-9,19-20H,3-4H2,(H2,15,16,17)/t7-,8-,9-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 300.27 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4,5-difluoro-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 178006686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).