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

C16H23ClN5O9P — CID 146559694

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

[1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid (PubChem CID 146559694) has the molecular formula C16H23ClN5O9P and a molecular weight of 495.81 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
• PubChem CID: 146559694
• Molecular Formula: C16H23ClN5O9P
• Molecular Weight: 495.81 g/mol
• Exact Mass: 495.09
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
• SMILES: CC(C)(C)OC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C16H23ClN5O9P/c1-16(2,3)31-13(25)14(32(26,27)28)29-4-6-8(23)9(24)12(30-6)22-5-19-7-10(18)20-15(17)21-11(7)22/h5-6,8-9,12,14,23-24H,4H2,1-3H3,(H2,18,20,21)(H2,26,27,28)/t6-,8-,9-,12-,14?/m1/s1
• InChIKey: BUTFLJWWPJBBOC-OAPDWXTOSA-N
• XLogP: -0.46
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.81
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid (CID 146559694) is [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid.

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

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid is CC(C)(C)OC(=O)C(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 [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?

The InChIKey is BUTFLJWWPJBBOC-OAPDWXTOSA-N. The full InChI is InChI=1S/C16H23ClN5O9P/c1-16(2,3)31-13(25)14(32(26,27)28)29-4-6-8(23)9(24)12(30-6)22-5-19-7-10(18)20-15(17)21-11(7)22/h5-6,8-9,12,14,23-24H,4H2,1-3H3,(H2,18,20,21)(H2,26,27,28)/t6-,8-,9-,12-,14?/m1/s1.

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

[1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid has a molecular weight of 495.81 g/mol, XLogP of -0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 146559694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).