propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

About propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 163993642) has the molecular formula C25H34FN6O7PS and a molecular weight of 612.62 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Name	propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID	163993642
Molecular Formula	C25H34FN6O7PS
Molecular Weight	612.62 g/mol
Exact Mass	612.19
IUPAC Name	propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILES	CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChI	InChI=1S/C25H34FN6O7PS/c1-6-35-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(38-23)12-36-40(41,39-16-10-8-7-9-11-16)31-15(4)22(34)37-14(2)3/h7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,41)(H2,27,29,30)/t15?,17?,19-,23?,25-,40?/m1/s1
InChIKey	UCTZPBICYGWIIZ-RQFZSJBFSA-N
XLogP	3.04
TPSA	165.10 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 163993642) is propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is UCTZPBICYGWIIZ-RQFZSJBFSA-N. The full InChI is InChI=1S/C25H34FN6O7PS/c1-6-35-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(38-23)12-36-40(41,39-16-10-8-7-9-11-16)31-15(4)22(34)37-14(2)3/h7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,41)(H2,27,29,30)/t15?,17?,19-,23?,25-,40?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 612.62 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 163993642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).