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

C12H16N4O4 — CID 131965837

IUPAC(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ccn2[C@H]1C[C@H](O)C(CO)(CO)O1
InChIInChI=1S/C12H16N4O4/c13-10-7-1-2-16(11(7)15-6-14-10)9-3-8(19)12(4-17,5-18)20-9/h1-2,6,8-9,17-19H,3-5H2,(H2,13,14,15)/t8-,9+/m0/s1
InChIKeyUUGMSRDMFNPTDM-DTWKUNHWSA-N
MW280.28 g/mol
LogP-0.98
Rot. Bonds3

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

(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol (PubChem CID 131965837) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
PubChem CID131965837
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ccn2[C@H]1C[C@H](O)C(CO)(CO)O1
InChIInChI=1S/C12H16N4O4/c13-10-7-1-2-16(11(7)15-6-14-10)9-3-8(19)12(4-17,5-18)20-9/h1-2,6,8-9,17-19H,3-5H2,(H2,13,14,15)/t8-,9+/m0/s1
InChIKeyUUGMSRDMFNPTDM-DTWKUNHWSA-N
XLogP-0.98
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
CID 131965804
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol
CID 131743847
7-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137159485
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 175806590
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885
(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,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1,5-dimethylcyclopentane-1,2-diol
CID 175806544

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol (CID 131965837) is (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1ccn2[C@H]1C[C@H](O)C(CO)(CO)O1.
What is the InChIKey of (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol?
The InChIKey is UUGMSRDMFNPTDM-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-10-7-1-2-16(11(7)15-6-14-10)9-3-8(19)12(4-17,5-18)20-9/h1-2,6,8-9,17-19H,3-5H2,(H2,13,14,15)/t8-,9+/m0/s1.
What are the key properties of (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol?
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol has a molecular weight of 280.28 g/mol, XLogP of -0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 131965837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).