[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

About [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 158594148) has the molecular formula C18H28ClN5O8P2 and a molecular weight of 539.85 g/mol. Its IUPAC name is [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name	[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
PubChem CID	158594148
Molecular Formula	C18H28ClN5O8P2
Molecular Weight	539.85 g/mol
Exact Mass	539.11
IUPAC Name	[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
SMILES	CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)C1CCCC1
InChI	InChI=1S/C18H28ClN5O8P2/c1-23(10-4-2-3-5-10)15-12-16(22-18(19)21-15)24(8-20-12)17-14(26)13(25)11(32-17)6-7-33(27,28)9-34(29,30)31/h8,10-11,13-14,17,25-26H,2-7,9H2,1H3,(H,27,28)(H2,29,30,31)/t11-,13+,14?,17-/m1/s1
InChIKey	BTUZQXUMHCHNEP-NUKIEUHSSA-N
XLogP	1.27
TPSA	191.36 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.85
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (CID 158594148) is [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)C1CCCC1.

What is the InChIKey of [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is BTUZQXUMHCHNEP-NUKIEUHSSA-N. The full InChI is InChI=1S/C18H28ClN5O8P2/c1-23(10-4-2-3-5-10)15-12-16(22-18(19)21-15)24(8-20-12)17-14(26)13(25)11(32-17)6-7-33(27,28)9-34(29,30)31/h8,10-11,13-14,17,25-26H,2-7,9H2,1H3,(H,27,28)(H2,29,30,31)/t11-,13+,14?,17-/m1/s1.

What are the key properties of [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 539.85 g/mol, XLogP of 1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 158594148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).