[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium

C18H28FN7O5PS+ — CID 139294658

About [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium (PubChem CID 139294658) has the molecular formula C18H28FN7O5PS+ and a molecular weight of 504.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium
• PubChem CID: 139294658
• Molecular Formula: C18H28FN7O5PS+
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.16
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P+](=S)N[C@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C18H28FN7O5PS/c1-8(2)30-15(28)9(3)25-32(33)29-6-10-12(27)18(4,19)16(31-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26/h7-10,12,16,27H,6H2,1-5H3,(H,25,33)(H3,20,21,23,24)/q+1/t9-,10-,12-,16-,18-/m1/s1
• InChIKey: NQVWTBQFGHVUBV-DKHTUHJBSA-N
• XLogP: 1.16
• TPSA: 158.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
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 [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium (CID 139294658) is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P+](=S)N[C@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium?

The InChIKey is NQVWTBQFGHVUBV-DKHTUHJBSA-N. The full InChI is InChI=1S/C18H28FN7O5PS/c1-8(2)30-15(28)9(3)25-32(33)29-6-10-12(27)18(4,19)16(31-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26/h7-10,12,16,27H,6H2,1-5H3,(H,25,33)(H3,20,21,23,24)/q+1/t9-,10-,12-,16-,18-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium?

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium has a molecular weight of 504.51 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium is sourced from PubChem (CID 139294658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).