(2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C24H29N6O7P — CID 138678496

About (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 138678496) has the molecular formula C24H29N6O7P and a molecular weight of 544.51 g/mol. Its IUPAC name is (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 138678496
• Molecular Formula: C24H29N6O7P
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.18
• IUPAC Name: (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: C#C[C@@]1(CO[P@@](=O)(N[C@@H](C)C(=O)O)Oc2ccccc2)C[C@H](n2cnc3c(OCC)nc(N)nc32)C[C@H]1O
• InChI: InChI=1S/C24H29N6O7P/c1-4-24(13-36-38(34,29-15(3)22(32)33)37-17-9-7-6-8-10-17)12-16(11-18(24)31)30-14-26-19-20(30)27-23(25)28-21(19)35-5-2/h1,6-10,14-16,18,31H,5,11-13H2,2-3H3,(H,29,34)(H,32,33)(H2,25,27,28)/t15-,16+,18+,24-,38-/m0/s1
• InChIKey: RAQPOBAXVHIEAW-LWRTWXKQSA-N
• XLogP: 2.39
• TPSA: 183.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 138678496) is (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid is C#C[C@@]1(CO[P@@](=O)(N[C@@H](C)C(=O)O)Oc2ccccc2)C[C@H](n2cnc3c(OCC)nc(N)nc32)C[C@H]1O.

What is the InChIKey of (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is RAQPOBAXVHIEAW-LWRTWXKQSA-N. The full InChI is InChI=1S/C24H29N6O7P/c1-4-24(13-36-38(34,29-15(3)22(32)33)37-17-9-7-6-8-10-17)12-16(11-18(24)31)30-14-26-19-20(30)27-23(25)28-21(19)35-5-2/h1,6-10,14-16,18,31H,5,11-13H2,2-3H3,(H,29,34)(H,32,33)(H2,25,27,28)/t15-,16+,18+,24-,38-/m0/s1.

What are the key properties of (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 544.51 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 138678496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).