(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

About (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 58092515) has the molecular formula C23H30N8O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name	(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID	58092515
Molecular Formula	C23H30N8O5
Molecular Weight	498.54 g/mol
Exact Mass	498.23
IUPAC Name	(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
SMILES	CNC(=O)N(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C1CCCC1
InChI	InChI=1S/C23H30N8O5/c1-25-23(35)30(13-5-2-3-6-13)10-4-7-14-28-19(24)15-20(29-14)31(11-26-15)22-17(33)16(32)18(36-22)21(34)27-12-8-9-12/h11-13,16-18,22,32-33H,2-3,5-6,8-10H2,1H3,(H,25,35)(H,27,34)(H2,24,28,29)/t16?,17-,18-,22+/m0/s1
InChIKey	JGKDBXFQCDVACV-DMBUIRNCSA-N
XLogP	-0.76
TPSA	180.75 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (CID 58092515) is (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is CNC(=O)N(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C1CCCC1.

What is the InChIKey of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is JGKDBXFQCDVACV-DMBUIRNCSA-N. The full InChI is InChI=1S/C23H30N8O5/c1-25-23(35)30(13-5-2-3-6-13)10-4-7-14-28-19(24)15-20(29-14)31(11-26-15)22-17(33)16(32)18(36-22)21(34)27-12-8-9-12/h11-13,16-18,22,32-33H,2-3,5-6,8-10H2,1H3,(H,25,35)(H,27,34)(H2,24,28,29)/t16?,17-,18-,22+/m0/s1.

What are the key properties of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 498.54 g/mol, XLogP of -0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 58092515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).