(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide

C17H25N7O4 — CID 176999627

IUPAC(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCN1CC[C@@H](C(=O)N[C@@H]2C[C@H](O)[C@@H](Nc3ncnc4nc[nH]c34)O[C@H]2CO)C1
InChIInChI=1S/C17H25N7O4/c1-24-3-2-9(5-24)16(27)22-10-4-11(26)17(28-12(10)6-25)23-15-13-14(19-7-18-13)20-8-21-15/h7-12,17,25-26H,2-6H2,1H3,(H,22,27)(H2,18,19,20,21,23)/t9-,10-,11+,12+,17+/m1/s1
InChIKeyDRZWEHSZVXGEKA-CKRKWAIOSA-N
MW391.43 g/mol
LogP-1.33
Rot. Bonds5

About (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide

(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 176999627) has the molecular formula C17H25N7O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide
PubChem CID176999627
Molecular FormulaC17H25N7O4
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCN1CC[C@@H](C(=O)N[C@@H]2C[C@H](O)[C@@H](Nc3ncnc4nc[nH]c34)O[C@H]2CO)C1
InChIInChI=1S/C17H25N7O4/c1-24-3-2-9(5-24)16(27)22-10-4-11(26)17(28-12(10)6-25)23-15-13-14(19-7-18-13)20-8-21-15/h7-12,17,25-26H,2-6H2,1H3,(H,22,27)(H2,18,19,20,21,23)/t9-,10-,11+,12+,17+/m1/s1
InChIKeyDRZWEHSZVXGEKA-CKRKWAIOSA-N
XLogP-1.33
TPSA148.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide (CID 176999627) is (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide is CN1CC[C@@H](C(=O)N[C@@H]2C[C@H](O)[C@@H](Nc3ncnc4nc[nH]c34)O[C@H]2CO)C1.
What is the InChIKey of (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is DRZWEHSZVXGEKA-CKRKWAIOSA-N. The full InChI is InChI=1S/C17H25N7O4/c1-24-3-2-9(5-24)16(27)22-10-4-11(26)17(28-12(10)6-25)23-15-13-14(19-7-18-13)20-8-21-15/h7-12,17,25-26H,2-6H2,1H3,(H,22,27)(H2,18,19,20,21,23)/t9-,10-,11+,12+,17+/m1/s1.
What are the key properties of (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide?
(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of -1.33, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 176999627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).