2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C12H14N4O5 — CID 169033139

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)c1c[nH]c2nc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncc12
InChIInChI=1S/C12H14N4O5/c13-10(20)4-1-14-11-5(4)2-15-12(16-11)9-8(19)7(18)6(3-17)21-9/h1-2,6-9,17-19H,3H2,(H2,13,20)(H,14,15,16)/t6-,7-,8-,9+/m1/s1
InChIKeyKJUSOYNDJPRLFU-BGZDPUMWSA-N
MW294.27 g/mol
LogP-1.79
Rot. Bonds3

About 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 169033139) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID169033139
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)c1c[nH]c2nc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncc12
InChIInChI=1S/C12H14N4O5/c13-10(20)4-1-14-11-5(4)2-15-12(16-11)9-8(19)7(18)6(3-17)21-9/h1-2,6-9,17-19H,3H2,(H2,13,20)(H,14,15,16)/t6-,7-,8-,9+/m1/s1
InChIKeyKJUSOYNDJPRLFU-BGZDPUMWSA-N
XLogP-1.79
TPSA154.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 169033139) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is NC(=O)c1c[nH]c2nc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncc12.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KJUSOYNDJPRLFU-BGZDPUMWSA-N. The full InChI is InChI=1S/C12H14N4O5/c13-10(20)4-1-14-11-5(4)2-15-12(16-11)9-8(19)7(18)6(3-17)21-9/h1-2,6-9,17-19H,3H2,(H2,13,20)(H,14,15,16)/t6-,7-,8-,9+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 294.27 g/mol, XLogP of -1.79, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 169033139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).