ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H31N6O8P — CID 174086411

About ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 174086411) has the molecular formula C27H31N6O8P and a molecular weight of 598.55 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 174086411
• Molecular Formula: C27H31N6O8P
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.19
• IUPAC Name: ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC2(O)C(C1O)[C@@H]2n1cnc2c(N)nc(C)nc21)Oc1cccc2ccccc12
• InChI: InChI=1S/C27H31N6O8P/c1-4-38-26(35)14(2)32-42(37,41-18-11-7-9-16-8-5-6-10-17(16)18)39-12-19-22(34)20-23(27(20,36)40-19)33-13-29-21-24(28)30-15(3)31-25(21)33/h5-11,13-14,19-20,22-23,34,36H,4,12H2,1-3H3,(H,32,37)(H2,28,30,31)/t14-,19+,20?,22?,23-,27?,42?/m0/s1
• InChIKey: SXIDQEIXBSZWNU-AUGWQRTLSA-N
• XLogP: 2.23
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	2.23
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 ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 174086411) is ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC2(O)C(C1O)[C@@H]2n1cnc2c(N)nc(C)nc21)Oc1cccc2ccccc12.

What is the InChIKey of ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is SXIDQEIXBSZWNU-AUGWQRTLSA-N. The full InChI is InChI=1S/C27H31N6O8P/c1-4-38-26(35)14(2)32-42(37,41-18-11-7-9-16-8-5-6-10-17(16)18)39-12-19-22(34)20-23(27(20,36)40-19)33-13-29-21-24(28)30-15(3)31-25(21)33/h5-11,13-14,19-20,22-23,34,36H,4,12H2,1-3H3,(H,32,37)(H2,28,30,31)/t14-,19+,20?,22?,23-,27?,42?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 598.55 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174086411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).