7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide

C13H17N5O4 — CID 129147604

IUPAC7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)ncc12
InChIInChI=1S/C13H17N5O4/c1-5-16-2-6-7(11(14)15)3-18(12(6)17-5)13-10(21)9(20)8(4-19)22-13/h2-3,8-10,13,19-21H,4H2,1H3,(H3,14,15)/t8-,9-,10-,13-/m1/s1
InChIKeyYNELSSRAONKJPI-VWMGYNLJSA-N
MW307.31 g/mol
LogP-1.36
Rot. Bonds3

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

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 129147604) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide
PubChem CID129147604
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)ncc12
InChIInChI=1S/C13H17N5O4/c1-5-16-2-6-7(11(14)15)3-18(12(6)17-5)13-10(21)9(20)8(4-19)22-13/h2-3,8-10,13,19-21H,4H2,1H3,(H3,14,15)/t8-,9-,10-,13-/m1/s1
InChIKeyYNELSSRAONKJPI-VWMGYNLJSA-N
XLogP-1.36
TPSA150.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.36
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

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxymethyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578503
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide
CID 57368657
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
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
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
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
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
CID 126564482
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]triazine-5-carboximidamide
CID 135497044
7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136766516
7-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136842872

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 129147604) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide.
What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide is [H]/N=C(\N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)ncc12.
What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The InChIKey is YNELSSRAONKJPI-VWMGYNLJSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-5-16-2-6-7(11(14)15)3-18(12(6)17-5)13-10(21)9(20)8(4-19)22-13/h2-3,8-10,13,19-21H,4H2,1H3,(H3,14,15)/t8-,9-,10-,13-/m1/s1.
What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide?
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 307.31 g/mol, XLogP of -1.36, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 129147604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).