[(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid

C30H46Cl2N10O18P2S2 — CID 158858346

About [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid

[(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid (PubChem CID 158858346) has the molecular formula C30H46Cl2N10O18P2S2 and a molecular weight of 1031.74 g/mol. Its IUPAC name is [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid
• PubChem CID: 158858346
• Molecular Formula: C30H46Cl2N10O18P2S2
• Molecular Weight: 1031.74 g/mol
• Exact Mass: 1030.13
• IUPAC Name: [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid
• SMILES: CC(C)CS(=O)(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(C)CS(=O)(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/2C15H23ClN5O9PS/c2*1-6(2)4-32(27,28)15(31(24,25)26)29-3-7-9(22)10(23)13(30-7)21-5-18-8-11(17)19-14(16)20-12(8)21/h2*5-7,9-10,13,15,22-23H,3-4H2,1-2H3,(H2,17,19,20)(H2,24,25,26)/t7-,9-,10-,13-,15+;7-,9-,10-,13-,15-/m11/s1
• InChIKey: JAIPJBIGWZHXCX-QHNGAGKNSA-N
• XLogP: -1.54
• TPSA: 440.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.74
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid?

The IUPAC name of [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid (CID 158858346) is [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid.

What is the SMILES notation for [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid?

The canonical SMILES for [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid is CC(C)CS(=O)(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(C)CS(=O)(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid?

The InChIKey is JAIPJBIGWZHXCX-QHNGAGKNSA-N. The full InChI is InChI=1S/2C15H23ClN5O9PS/c2*1-6(2)4-32(27,28)15(31(24,25)26)29-3-7-9(22)10(23)13(30-7)21-5-18-8-11(17)19-14(16)20-12(8)21/h2*5-7,9-10,13,15,22-23H,3-4H2,1-2H3,(H2,17,19,20)(H2,24,25,26)/t7-,9-,10-,13-,15+;7-,9-,10-,13-,15-/m11/s1.

What are the key properties of [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid?

[(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid has a molecular weight of 1031.74 g/mol, XLogP of -1.54, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid;[(S)-[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylpropylsulfonyl)methyl]phosphonic acid is sourced from PubChem (CID 158858346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).