[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate

C27H37F2N9O10P- — CID 177291537

About [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate

[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate (PubChem CID 177291537) has the molecular formula C27H37F2N9O10P- and a molecular weight of 716.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate
• PubChem CID: 177291537
• Molecular Formula: C27H37F2N9O10P-
• Molecular Weight: 716.62 g/mol
• Exact Mass: 716.24
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate
• SMILES: CC(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OP(=O)([O-])OC(C)C
• InChI: InChI=1S/C27H38F2N9O10P/c1-11(2)44-9-15-13(18(28)24(46-15)38-10-33-20-22(38)35-26(31)36-23(20)40)7-17(39)32-8-14-21(48-49(42,43)47-12(3)4)19(29)25(45-14)37-6-5-16(30)34-27(37)41/h5-6,10-15,18-19,21,24-25H,7-9H2,1-4H3,(H,32,39)(H,42,43)(H2,30,34,41)(H3,31,35,36,40)/p-1/t13-,14-,15-,18-,19-,21-,24-,25-/m1/s1
• InChIKey: SBIHJBPUFKXBIH-XEGDFMMXSA-M
• XLogP: -0.16
• TPSA: 265.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.62
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate (CID 177291537) is [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate is CC(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OP(=O)([O-])OC(C)C.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate?

The InChIKey is SBIHJBPUFKXBIH-XEGDFMMXSA-M. The full InChI is InChI=1S/C27H38F2N9O10P/c1-11(2)44-9-15-13(18(28)24(46-15)38-10-33-20-22(38)35-26(31)36-23(20)40)7-17(39)32-8-14-21(48-49(42,43)47-12(3)4)19(29)25(45-14)37-6-5-16(30)34-27(37)41/h5-6,10-15,18-19,21,24-25H,7-9H2,1-4H3,(H,32,39)(H,42,43)(H2,30,34,41)(H3,31,35,36,40)/p-1/t13-,14-,15-,18-,19-,21-,24-,25-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate?

[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate has a molecular weight of 716.62 g/mol, XLogP of -0.16, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl] propan-2-yl phosphate is sourced from PubChem (CID 177291537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).