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

C47H61N18O27P3 — CID 162024992

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

[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 162024992) has the molecular formula C47H61N18O27P3 and a molecular weight of 1403.03 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• PubChem CID: 162024992
• Molecular Formula: C47H61N18O27P3
• Molecular Weight: 1403.03 g/mol
• Exact Mass: 1402.32
• IUPAC Name: [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• SMILES: CC(C)(C)OC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(C)(C)OC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.N#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[C@@H](C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/2C17H23N6O9P.C13H15N6O9P/c2*1-17(2,3)32-15(26)16(33(27,28)29)30-5-7-10(24)11(25)14(31-7)23-6-20-9-12(19)21-8(4-18)22-13(9)23;14-1-5-17-9(15)6-10(18-5)19(3-16-6)11-8(21)7(20)4(28-11)2-27-13(12(22)23)29(24,25)26/h2*6-7,10-11,14,16,24-25H,5H2,1-3H3,(H2,19,21,22)(H2,27,28,29);3-4,7-8,11,13,20-21H,2H2,(H,22,23)(H2,15,17,18)(H2,24,25,26)/t7-,10-,11-,14-,16+;7-,10-,11-,14-,16-;4-,7-,8-,11-,13-/m111/s1
• InChIKey: YVGGFBIAYUDQBT-LHRBLHKLSA-N
• XLogP: -4.97
• TPSA: 719.48 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.03
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

The IUPAC name of [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 162024992) is [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

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

The canonical SMILES for [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is CC(C)(C)OC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(C)(C)OC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.N#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[C@@H](C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

The InChIKey is YVGGFBIAYUDQBT-LHRBLHKLSA-N. The full InChI is InChI=1S/2C17H23N6O9P.C13H15N6O9P/c2*1-17(2,3)32-15(26)16(33(27,28)29)30-5-7-10(24)11(25)14(31-7)23-6-20-9-12(19)21-8(4-18)22-13(9)23;14-1-5-17-9(15)6-10(18-5)19(3-16-6)11-8(21)7(20)4(28-11)2-27-13(12(22)23)29(24,25)26/h2*6-7,10-11,14,16,24-25H,5H2,1-3H3,(H2,19,21,22)(H2,27,28,29);3-4,7-8,11,13,20-21H,2H2,(H,22,23)(H2,15,17,18)(H2,24,25,26)/t7-,10-,11-,14-,16+;7-,10-,11-,14-,16-;4-,7-,8-,11-,13-/m111/s1.

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

[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 1403.03 g/mol, XLogP of -4.97, 18 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid;(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 162024992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).