[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid

C22H32ClN6O7P — CID 134524299

About [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid (PubChem CID 134524299) has the molecular formula C22H32ClN6O7P and a molecular weight of 558.96 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid
• PubChem CID: 134524299
• Molecular Formula: C22H32ClN6O7P
• Molecular Weight: 558.96 g/mol
• Exact Mass: 558.18
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid
• SMILES: CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CN(CC2CC2)C(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1
• InChI: InChI=1S/C22H32ClN6O7P/c1-27(13-4-2-3-5-13)19-16-20(26-22(23)25-19)29(11-24-16)21-18(32)17(31)14(36-21)9-28(8-12-6-7-12)15(30)10-37(33,34)35/h11-14,17-18,21,31-32H,2-10H2,1H3,(H2,33,34,35)/t14-,17-,18-,21-/m1/s1
• InChIKey: LWXFSXNGEWPGPP-HAXDFEGKSA-N
• XLogP: 0.89
• TPSA: 174.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.96
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid (CID 134524299) is [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid.

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

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid is CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CN(CC2CC2)C(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid?

The InChIKey is LWXFSXNGEWPGPP-HAXDFEGKSA-N. The full InChI is InChI=1S/C22H32ClN6O7P/c1-27(13-4-2-3-5-13)19-16-20(26-22(23)25-19)29(11-24-16)21-18(32)17(31)14(36-21)9-28(8-12-6-7-12)15(30)10-37(33,34)35/h11-14,17-18,21,31-32H,2-10H2,1H3,(H2,33,34,35)/t14-,17-,18-,21-/m1/s1.

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

[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid has a molecular weight of 558.96 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 134524299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).