ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate

C19H29N6O8P — CID 134220902

About ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate

ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate (PubChem CID 134220902) has the molecular formula C19H29N6O8P and a molecular weight of 500.45 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
• PubChem CID: 134220902
• Molecular Formula: C19H29N6O8P
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.18
• IUPAC Name: ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](C)CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(OCC)nc(N)nc43)[C@@H](C)[C@@H]2O1
• InChI: InChI=1S/C19H29N6O8P/c1-5-28-16-13-15(23-18(20)24-16)25(9-21-13)17-11(4)14-12(32-17)8-31-34(27,33-14)30-7-10(3)22-19(26)29-6-2/h9-12,14,17H,5-8H2,1-4H3,(H,22,26)(H2,20,23,24)/t10-,11-,12+,14-,17+,34-/m0/s1
• InChIKey: MNHGUDZURJSMBB-PVUPJFRQSA-N
• XLogP: 2.02
• TPSA: 171.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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 N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate (CID 134220902) is ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate is CCOC(=O)N[C@@H](C)CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(OCC)nc(N)nc43)[C@@H](C)[C@@H]2O1.

What is the InChIKey of ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate?

The InChIKey is MNHGUDZURJSMBB-PVUPJFRQSA-N. The full InChI is InChI=1S/C19H29N6O8P/c1-5-28-16-13-15(23-18(20)24-16)25(9-21-13)17-11(4)14-12(32-17)8-31-34(27,33-14)30-7-10(3)22-19(26)29-6-2/h9-12,14,17H,5-8H2,1-4H3,(H,22,26)(H2,20,23,24)/t10-,11-,12+,14-,17+,34-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate?

ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate has a molecular weight of 500.45 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate is sourced from PubChem (CID 134220902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).