propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C26H30ClFN5O8P — CID 157298790

About propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157298790) has the molecular formula C26H30ClFN5O8P and a molecular weight of 627.99 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157298790
• Molecular Formula: C26H30ClFN5O8P
• Molecular Weight: 627.99 g/mol
• Exact Mass: 627.16
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(N)(C#CCl)[C@H]1O
• InChI: InChI=1S/C26H30ClFN5O8P/c1-14(2)39-23(36)15(3)13-42(37,41-16-7-5-4-6-8-16)38-12-18-20(34)26(30,9-10-27)24(40-18)33-11-17(28)19-21(33)31-25(29)32-22(19)35/h4-8,11,14-15,18,20,24,34H,12-13,30H2,1-3H3,(H3,29,31,32,35)/t15-,18-,20+,24-,26?,42+/m1/s1/i12D2
• InChIKey: KDUDSLNUZIRCMZ-IZEPGQQYSA-N
• XLogP: 2.48
• TPSA: 194.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.99
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 157298790) is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(N)(C#CCl)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is KDUDSLNUZIRCMZ-IZEPGQQYSA-N. The full InChI is InChI=1S/C26H30ClFN5O8P/c1-14(2)39-23(36)15(3)13-42(37,41-16-7-5-4-6-8-16)38-12-18-20(34)26(30,9-10-27)24(40-18)33-11-17(28)19-21(33)31-25(29)32-22(19)35/h4-8,11,14-15,18,20,24,34H,12-13,30H2,1-3H3,(H3,29,31,32,35)/t15-,18-,20+,24-,26?,42+/m1/s1/i12D2.

What are the key properties of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 627.99 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157298790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).