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

C18H30FN7O7P2 — CID 134222729

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate (PubChem CID 134222729) has the molecular formula C18H30FN7O7P2 and a molecular weight of 537.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
• PubChem CID: 134222729
• Molecular Formula: C18H30FN7O7P2
• Molecular Weight: 537.43 g/mol
• Exact Mass: 537.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)OP)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C18H30FN7O7P2/c1-8(2)31-15(28)9(3)25-35(29,33-34)30-6-10-12(27)18(4,19)16(32-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26/h7-10,12,16,27H,6,34H2,1-5H3,(H,25,29)(H3,20,21,23,24)/t9-,10+,12+,16+,18+,35?/m0/s1
• InChIKey: GHAAAGFIRIFWCE-JGFSMNRISA-N
• XLogP: 1.30
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	1.30
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 (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate (CID 134222729) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is GHAAAGFIRIFWCE-JGFSMNRISA-N. The full InChI is InChI=1S/C18H30FN7O7P2/c1-8(2)31-15(28)9(3)25-35(29,33-34)30-6-10-12(27)18(4,19)16(32-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26/h7-10,12,16,27H,6,34H2,1-5H3,(H,25,29)(H3,20,21,23,24)/t9-,10+,12+,16+,18+,35?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate has a molecular weight of 537.43 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134222729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).