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

C18H28N6O5 — CID 59583552

IUPAC7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILESCO/N=C(\N)c1cn([C@@H]2OC(CO)C(O)[C@H]2O)c2ncnc(NCCC(C)C)c12
InChIInChI=1S/C18H28N6O5/c1-9(2)4-5-20-16-12-10(15(19)23-28-3)6-24(17(12)22-8-21-16)18-14(27)13(26)11(7-25)29-18/h6,8-9,11,13-14,18,25-27H,4-5,7H2,1-3H3,(H2,19,23)(H,20,21,22)/t11?,13?,14-,18-/m1/s1
InChIKeyHSFMFEWLGGXCQD-DSYRPJGOSA-N
MW408.46 g/mol
LogP-0.23
Rot. Bonds8

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

7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 59583552) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide
PubChem CID59583552
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Name7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILESCO/N=C(\N)c1cn([C@@H]2OC(CO)C(O)[C@H]2O)c2ncnc(NCCC(C)C)c12
InChIInChI=1S/C18H28N6O5/c1-9(2)4-5-20-16-12-10(15(19)23-28-3)6-24(17(12)22-8-21-16)18-14(27)13(26)11(7-25)29-18/h6,8-9,11,13-14,18,25-27H,4-5,7H2,1-3H3,(H2,19,23)(H,20,21,22)/t11?,13?,14-,18-/m1/s1
InChIKeyHSFMFEWLGGXCQD-DSYRPJGOSA-N
XLogP-0.23
TPSA160.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

[(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 59583606
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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 66721798
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
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
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
(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163256647
(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-anilino-5-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57123360
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
N-[5-acetyl-7-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide
CID 160969410

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The IUPAC name of 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 59583552) is 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide.
What is the SMILES notation for 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The canonical SMILES for 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide is CO/N=C(\N)c1cn([C@@H]2OC(CO)C(O)[C@H]2O)c2ncnc(NCCC(C)C)c12.
What is the InChIKey of 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The InChIKey is HSFMFEWLGGXCQD-DSYRPJGOSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-9(2)4-5-20-16-12-10(15(19)23-28-3)6-24(17(12)22-8-21-16)18-14(27)13(26)11(7-25)29-18/h6,8-9,11,13-14,18,25-27H,4-5,7H2,1-3H3,(H2,19,23)(H,20,21,22)/t11?,13?,14-,18-/m1/s1.
What are the key properties of 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 408.46 g/mol, XLogP of -0.23, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-methoxy-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 59583552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).