propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C19H29FN7O5PS — CID 122532058

About propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 122532058) has the molecular formula C19H29FN7O5PS and a molecular weight of 517.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 122532058
• Molecular Formula: C19H29FN7O5PS
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.17
• IUPAC Name: propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@H]2O1
• InChI: InChI=1S/C19H29FN7O5PS/c1-9(2)30-16(28)10(3)25-33(34)29-7-11-13(32-33)19(4,20)17(31-11)27-8-22-12-14(26(5)6)23-18(21)24-15(12)27/h8-11,13,17H,7H2,1-6H3,(H,25,34)(H2,21,23,24)/t10-,11+,13+,17+,19+,33?/m0/s1
• InChIKey: QTDXICIZZOLRCS-OLOZWVTDSA-N
• XLogP: 1.67
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 122532058) is propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@H]2O1.

What is the InChIKey of propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is QTDXICIZZOLRCS-OLOZWVTDSA-N. The full InChI is InChI=1S/C19H29FN7O5PS/c1-9(2)30-16(28)10(3)25-33(34)29-7-11-13(32-33)19(4,20)17(31-11)27-8-22-12-14(26(5)6)23-18(21)24-15(12)27/h8-11,13,17H,7H2,1-6H3,(H,25,34)(H2,21,23,24)/t10-,11+,13+,17+,19+,33?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 517.52 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(dimethylamino)purin-9-yl]-7-fluoro-7-methyl-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 122532058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).