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

C16H24ClN6O8P — CID 118469676

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

[(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid (PubChem CID 118469676) has the molecular formula C16H24ClN6O8P and a molecular weight of 494.83 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid
• PubChem CID: 118469676
• Molecular Formula: C16H24ClN6O8P
• Molecular Weight: 494.83 g/mol
• Exact Mass: 494.11
• IUPAC Name: [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid
• SMILES: CC(C)(C)NC(=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/C16H24ClN6O8P/c1-16(2,3)22-12(26)14(32(27,28)29)30-4-6-8(24)9(25)13(31-6)23-5-19-7-10(18)20-15(17)21-11(7)23/h5-6,8-9,13-14,24-25H,4H2,1-3H3,(H,22,26)(H2,18,20,21)(H2,27,28,29)/t6-,8+,9-,13-,14-/m1/s1
• InChIKey: JXCYHMOVNGKBFH-YUIACZCCSA-N
• XLogP: -0.88
• TPSA: 215.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.83
LogP ≤ 5	-0.88
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 [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid (CID 118469676) is [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid.

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

The canonical SMILES for [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid is CC(C)(C)NC(=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 [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid?

The InChIKey is JXCYHMOVNGKBFH-YUIACZCCSA-N. The full InChI is InChI=1S/C16H24ClN6O8P/c1-16(2,3)22-12(26)14(32(27,28)29)30-4-6-8(24)9(25)13(31-6)23-5-19-7-10(18)20-15(17)21-11(7)23/h5-6,8-9,13-14,24-25H,4H2,1-3H3,(H,22,26)(H2,18,20,21)(H2,27,28,29)/t6-,8+,9-,13-,14-/m1/s1.

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

[(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 494.83 g/mol, XLogP of -0.88, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).