[1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid

C21H24ClN6O9P — CID 146559687

About [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid

[1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid (PubChem CID 146559687) has the molecular formula C21H24ClN6O9P and a molecular weight of 570.88 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
• PubChem CID: 146559687
• Molecular Formula: C21H24ClN6O9P
• Molecular Weight: 570.88 g/mol
• Exact Mass: 570.10
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
• SMILES: CCNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C21H24ClN6O9P/c1-2-23-18(32)20(38(33,34)35)36-8-11-13(29)14(30)19(37-11)28-9-24-12-15(26-21(22)27-16(12)28)25-17(31)10-6-4-3-5-7-10/h3-7,9,11,13-14,19-20,29-30H,2,8H2,1H3,(H,23,32)(H2,33,34,35)(H,25,26,27,31)/t11-,13-,14-,19-,20?/m1/s1
• InChIKey: CKWHZEWUDSIDTE-QNAQQMTFSA-N
• XLogP: 0.01
• TPSA: 218.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.88
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid (CID 146559687) is [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid is CCNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid?

The InChIKey is CKWHZEWUDSIDTE-QNAQQMTFSA-N. The full InChI is InChI=1S/C21H24ClN6O9P/c1-2-23-18(32)20(38(33,34)35)36-8-11-13(29)14(30)19(37-11)28-9-24-12-15(26-21(22)27-16(12)28)25-17(31)10-6-4-3-5-7-10/h3-7,9,11,13-14,19-20,29-30H,2,8H2,1H3,(H,23,32)(H2,33,34,35)(H,25,26,27,31)/t11-,13-,14-,19-,20?/m1/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid?

[1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 570.88 g/mol, XLogP of 0.01, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 146559687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).