2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide

C12H13N5O5 — CID 69257644

IUPAC2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)C1=C2C(=O)N=C(C3O[C@H](CO)[C@@H](O)[C@H]3O)N=C2N=C1
InChIInChI=1S/C12H13N5O5/c13-9(14)3-1-15-10-5(3)12(21)17-11(16-10)8-7(20)6(19)4(2-18)22-8/h1,4,6-8,18-20H,2H2,(H3,13,14)/t4-,6-,7-,8?/m1/s1
InChIKeyZOOLLNYQWIZMNY-ZRTZXPPTSA-N
MW307.27 g/mol
LogP-2.88
Rot. Bonds3

About 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide

2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 69257644) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide
PubChem CID69257644
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)C1=C2C(=O)N=C(C3O[C@H](CO)[C@@H](O)[C@H]3O)N=C2N=C1
InChIInChI=1S/C12H13N5O5/c13-9(14)3-1-15-10-5(3)12(21)17-11(16-10)8-7(20)6(19)4(2-18)22-8/h1,4,6-8,18-20H,2H2,(H3,13,14)/t4-,6-,7-,8?/m1/s1
InChIKeyZOOLLNYQWIZMNY-ZRTZXPPTSA-N
XLogP-2.88
TPSA173.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide
CID 90663701
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664844
5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664836
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
CID 135993856
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 91120633
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127
4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The IUPAC name of 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 69257644) is 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide.
What is the SMILES notation for 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The canonical SMILES for 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide is [H]/N=C(\N)C1=C2C(=O)N=C(C3O[C@H](CO)[C@@H](O)[C@H]3O)N=C2N=C1.
What is the InChIKey of 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The InChIKey is ZOOLLNYQWIZMNY-ZRTZXPPTSA-N. The full InChI is InChI=1S/C12H13N5O5/c13-9(14)3-1-15-10-5(3)12(21)17-11(16-10)8-7(20)6(19)4(2-18)22-8/h1,4,6-8,18-20H,2H2,(H3,13,14)/t4-,6-,7-,8?/m1/s1.
What are the key properties of 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide?
2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 307.27 g/mol, XLogP of -2.88, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 69257644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).