propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H29N6O8P — CID 145314693

About propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 145314693) has the molecular formula C26H29N6O8P and a molecular weight of 584.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 145314693
• Molecular Formula: C26H29N6O8P
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OCC1=C(O)C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H29N6O8P/c1-14(2)38-25(35)15(3)31-41(36,40-19-10-6-8-16-7-4-5-9-17(16)19)37-12-20-18(33)11-21(39-20)32-13-28-22-23(32)29-26(27)30-24(22)34/h4-10,13-15,21,33H,11-12H2,1-3H3,(H,31,36)(H3,27,29,30,34)/t15-,21+,41?/m0/s1
• InChIKey: MJZXHZZKTPMUJM-VOSSTHGESA-N
• XLogP: 3.68
• TPSA: 192.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	3.68
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 propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 145314693) is propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCC1=C(O)C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is MJZXHZZKTPMUJM-VOSSTHGESA-N. The full InChI is InChI=1S/C26H29N6O8P/c1-14(2)38-25(35)15(3)31-41(36,40-19-10-6-8-16-7-4-5-9-17(16)19)37-12-20-18(33)11-21(39-20)32-13-28-22-23(32)29-26(27)30-24(22)34/h4-10,13-15,21,33H,11-12H2,1-3H3,(H,31,36)(H3,27,29,30,34)/t15-,21+,41?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 584.53 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145314693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).