propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C25H40FN6O10P — CID 71516096

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 71516096) has the molecular formula C25H40FN6O10P and a molecular weight of 634.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 71516096
• Molecular Formula: C25H40FN6O10P
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C25H40FN6O10P/c1-8-38-17(33)11-40-43(36,31-15(9-13(2)3)22(35)41-14(4)5)39-10-16-19(34)25(6,26)23(42-16)32-12-28-18-20(32)29-24(27)30-21(18)37-7/h12-16,19,23,34H,8-11H2,1-7H3,(H,31,36)(H2,27,29,30)/t15-,16+,19+,23+,25+,43?/m0/s1
• InChIKey: XYZGPMHBSXNQQF-UWQQHSDFSA-N
• XLogP: 2.06
• TPSA: 208.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 71516096) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is CCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The InChIKey is XYZGPMHBSXNQQF-UWQQHSDFSA-N. The full InChI is InChI=1S/C25H40FN6O10P/c1-8-38-17(33)11-40-43(36,31-15(9-13(2)3)22(35)41-14(4)5)39-10-16-19(34)25(6,26)23(42-16)32-12-28-18-20(32)29-24(27)30-21(18)37-7/h12-16,19,23,34H,8-11H2,1-7H3,(H,31,36)(H2,27,29,30)/t15-,16+,19+,23+,25+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 634.60 g/mol, XLogP of 2.06, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 71516096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).