2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

C13H16N4O3 — CID 175806590

IUPAC2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESNc1ncnc2c1ccn2C1OC2CCCC2(O)C1O
InChIInChI=1S/C13H16N4O3/c14-10-7-3-5-17(11(7)16-6-15-10)12-9(18)13(19)4-1-2-8(13)20-12/h3,5-6,8-9,12,18-19H,1-2,4H2,(H2,14,15,16)
InChIKeyNUURGCHRGYPKOY-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.19
Rot. Bonds1

About 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 175806590) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

Molecular Properties

Compound Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
PubChem CID175806590
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESNc1ncnc2c1ccn2C1OC2CCCC2(O)C1O
InChIInChI=1S/C13H16N4O3/c14-10-7-3-5-17(11(7)16-6-15-10)12-9(18)13(19)4-1-2-8(13)20-12/h3,5-6,8-9,12,18-19H,1-2,4H2,(H2,14,15,16)
InChIKeyNUURGCHRGYPKOY-UHFFFAOYSA-N
XLogP0.19
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 156510956
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346277
(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
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-cyclopropyl-5-(2-hydroxyethyl)oxolane-3,4-diol
CID 91602045
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(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,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
CID 131965804
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]oxolan-3-ol
CID 166720086

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 175806590) is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.
What is the SMILES notation for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The canonical SMILES for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is Nc1ncnc2c1ccn2C1OC2CCCC2(O)C1O.
What is the InChIKey of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The InChIKey is NUURGCHRGYPKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-10-7-3-5-17(11(7)16-6-15-10)12-9(18)13(19)4-1-2-8(13)20-12/h3,5-6,8-9,12,18-19H,1-2,4H2,(H2,14,15,16).
What are the key properties of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 276.30 g/mol, XLogP of 0.19, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 175806590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).