propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C23H31FN7O7P — CID 155229140

About propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 155229140) has the molecular formula C23H31FN7O7P and a molecular weight of 567.52 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• PubChem CID: 155229140
• Molecular Formula: C23H31FN7O7P
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.20
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCC(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C23H31FN7O7P/c1-13(2)36-16(32)10-28-39(34,38-14-8-6-5-7-9-14)35-11-15-18(33)23(3,24)21(37-15)31-12-27-17-19(26-4)29-22(25)30-20(17)31/h5-9,12-13,15,18,21,33H,10-11H2,1-4H3,(H,28,34)(H3,25,26,29,30)/t15-,18-,21-,23-,39?/m1/s1
• InChIKey: VLLQMATZQBGXPD-WTTNEYAOSA-N
• XLogP: 2.18
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 155229140) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCC(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The InChIKey is VLLQMATZQBGXPD-WTTNEYAOSA-N. The full InChI is InChI=1S/C23H31FN7O7P/c1-13(2)36-16(32)10-28-39(34,38-14-8-6-5-7-9-14)35-11-15-18(33)23(3,24)21(37-15)31-12-27-17-19(26-4)29-22(25)30-20(17)31/h5-9,12-13,15,18,21,33H,10-11H2,1-4H3,(H,28,34)(H3,25,26,29,30)/t15-,18-,21-,23-,39?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 567.52 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 155229140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).