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

C12H17N7O4 — CID 175677675

IUPACN',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILESNN=C(N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H17N7O4/c13-9(18-15)4-1-19(11-6(4)10(14)16-3-17-11)12-8(22)7(21)5(2-20)23-12/h1,3,5,7-8,12,20-22H,2,15H2,(H2,13,18)(H2,14,16,17)/t5-,7-,8-,12-/m1/s1
InChIKeyWAMOLHIDNBDQSK-JTFADIMSSA-N
MW323.31 g/mol
LogP-2.80
Rot. Bonds3

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

N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 175677675) has the molecular formula C12H17N7O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
PubChem CID175677675
Molecular FormulaC12H17N7O4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC NameN',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILESNN=C(N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H17N7O4/c13-9(18-15)4-1-19(11-6(4)10(14)16-3-17-11)12-8(22)7(21)5(2-20)23-12/h1,3,5,7-8,12,20-22H,2,15H2,(H2,13,18)(H2,14,16,17)/t5-,7-,8-,12-/m1/s1
InChIKeyWAMOLHIDNBDQSK-JTFADIMSSA-N
XLogP-2.80
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.31
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
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
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
(2R,3R,4S,5R)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155561498
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292902
4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 159093789
(2R,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70837587

Frequently Asked Questions

What is the IUPAC name of N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The IUPAC name of N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 175677675) is N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide.
What is the SMILES notation for N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The canonical SMILES for N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide is NN=C(N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The InChIKey is WAMOLHIDNBDQSK-JTFADIMSSA-N. The full InChI is InChI=1S/C12H17N7O4/c13-9(18-15)4-1-19(11-6(4)10(14)16-3-17-11)12-8(22)7(21)5(2-20)23-12/h1,3,5,7-8,12,20-22H,2,15H2,(H2,13,18)(H2,14,16,17)/t5-,7-,8-,12-/m1/s1.
What are the key properties of N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 323.31 g/mol, XLogP of -2.80, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 175677675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).