(1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol

C12H16N4O3 — CID 5270730

IUPAC(1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol
SMILESCO[C@@H]1C[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O3/c1-19-8-4-7(9(17)10(8)18)16-3-2-6-11(13)14-5-15-12(6)16/h2-3,5,7-10,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8+,9+,10-/m0/s1
InChIKeyVEBULQFXEJGXEO-JLIMGVALSA-N
MW264.29 g/mol
LogP-0.30
Rot. Bonds2

About (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol

(1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol (PubChem CID 5270730) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol
PubChem CID5270730
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name(1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol
SMILESCO[C@@H]1C[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O3/c1-19-8-4-7(9(17)10(8)18)16-3-2-6-11(13)14-5-15-12(6)16/h2-3,5,7-10,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8+,9+,10-/m0/s1
InChIKeyVEBULQFXEJGXEO-JLIMGVALSA-N
XLogP-0.30
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol (CID 5270730) is (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol is CO[C@@H]1C[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol?
The InChIKey is VEBULQFXEJGXEO-JLIMGVALSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-19-8-4-7(9(17)10(8)18)16-3-2-6-11(13)14-5-15-12(6)16/h2-3,5,7-10,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8+,9+,10-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol?
(1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol has a molecular weight of 264.29 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxycyclopentane-1,2-diol is sourced from PubChem (CID 5270730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).