[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate

C30H42N7O8P — CID 155409824

About [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate (PubChem CID 155409824) has the molecular formula C30H42N7O8P and a molecular weight of 659.68 g/mol. Its IUPAC name is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 155409824
• Molecular Formula: C30H42N7O8P
• Molecular Weight: 659.68 g/mol
• Exact Mass: 659.28
• IUPAC Name: [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate
• SMILES: CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(COC(=O)C(N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
• InChI: InChI=1S/C30H42N7O8P/c1-6-10-19(4)44-27(39)20(5)36-46(41,45-22-11-8-7-9-12-22)43-16-30(15-42-28(40)23(31)18(2)3)13-21(30)14-37-17-33-24-25(37)34-29(32)35-26(24)38/h7-9,11-12,14,17-20,23H,6,10,13,15-16,31H2,1-5H3,(H,36,41)(H3,32,34,35,38)/b21-14-/t19-,20-,23?,30-,46?/m0/s1
• InChIKey: PCXLRGDFKPBMFA-LUDLMAHJSA-N
• XLogP: 3.37
• TPSA: 215.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.68
LogP ≤ 5	3.37
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 [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate?

The IUPAC name of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate (CID 155409824) is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate.

What is the SMILES notation for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate?

The canonical SMILES for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate is CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(COC(=O)C(N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.

What is the InChIKey of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate?

The InChIKey is PCXLRGDFKPBMFA-LUDLMAHJSA-N. The full InChI is InChI=1S/C30H42N7O8P/c1-6-10-19(4)44-27(39)20(5)36-46(41,45-22-11-8-7-9-12-22)43-16-30(15-42-28(40)23(31)18(2)3)13-21(30)14-37-17-33-24-25(37)34-29(32)35-26(24)38/h7-9,11-12,14,17-20,23H,6,10,13,15-16,31H2,1-5H3,(H,36,41)(H3,32,34,35,38)/b21-14-/t19-,20-,23?,30-,46?/m0/s1.

What are the key properties of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate?

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate has a molecular weight of 659.68 g/mol, XLogP of 3.37, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 155409824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).