propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H32N5O9P — CID 137133813

About propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 137133813) has the molecular formula C27H32N5O9P and a molecular weight of 601.55 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 137133813
• Molecular Formula: C27H32N5O9P
• Molecular Weight: 601.55 g/mol
• Exact Mass: 601.19
• IUPAC Name: propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O
• InChI: InChI=1S/C27H32N5O9P/c1-14(2)38-27(36)15(3)31-42(37,41-19-11-7-9-17-8-5-6-10-18(17)19)40-16(4)23-21(33)22(34)26(39-23)32-13-30-20-24(32)28-12-29-25(20)35/h5-16,21-23,26,33-34H,1-4H3,(H,31,37)(H,28,29,35)
• InChIKey: QVNQMGDEYQAXGR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 187.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	2.41
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 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 137133813) is propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O.

What is the InChIKey of propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is QVNQMGDEYQAXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O9P/c1-14(2)38-27(36)15(3)31-42(37,41-19-11-7-9-17-8-5-6-10-18(17)19)40-16(4)23-21(33)22(34)26(39-23)32-13-30-20-24(32)28-12-29-25(20)35/h5-16,21-23,26,33-34H,1-4H3,(H,31,37)(H,28,29,35).

What are the key properties of propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 601.55 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137133813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).