(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H18N4O4 — CID 3010377

IUPAC(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3/t8-,9-,10-,13-/m1/s1
InChIKeyCYLYFNNDWSNWPM-VWMGYNLJSA-N
MW294.31 g/mol
LogP-0.89
Rot. Bonds3

About (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 3010377) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID3010377
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3/t8-,9-,10-,13-/m1/s1
InChIKeyCYLYFNNDWSNWPM-VWMGYNLJSA-N
XLogP-0.89
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 3010377) is (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CYLYFNNDWSNWPM-VWMGYNLJSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3/t8-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 294.31 g/mol, XLogP of -0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 3010377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).