2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione

C16H24N5O9P — CID 158026657

About 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione

2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 158026657) has the molecular formula C16H24N5O9P and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
• PubChem CID: 158026657
• Molecular Formula: C16H24N5O9P
• Molecular Weight: 461.37 g/mol
• Exact Mass: 461.13
• IUPAC Name: 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
• SMILES: CCC1(O)OP1(=O)OC(C)(C)CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)C1O
• InChI: InChI=1S/C16H24N5O9P/c1-4-16(26)30-31(16,27)29-15(2,3)5-6-8(22)9(23)12(28-6)21-10-7(18-14(21)25)11(24)20-13(17)19-10/h6,8-9,12,22-23,26H,4-5H2,1-3H3,(H,18,25)(H3,17,19,20,24)/t6?,8?,9-,12-,16?,31?/m1/s1
• InChIKey: FGRJMTIHHHGXLL-HIUVTVMYSA-N
• XLogP: -0.92
• TPSA: 218.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The IUPAC name of 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 158026657) is 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

What is the SMILES notation for 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The canonical SMILES for 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is CCC1(O)OP1(=O)OC(C)(C)CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)C1O.

What is the InChIKey of 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The InChIKey is FGRJMTIHHHGXLL-HIUVTVMYSA-N. The full InChI is InChI=1S/C16H24N5O9P/c1-4-16(26)30-31(16,27)29-15(2,3)5-6-8(22)9(23)12(28-6)21-10-7(18-14(21)25)11(24)20-13(17)19-10/h6,8-9,12,22-23,26H,4-5H2,1-3H3,(H,18,25)(H3,17,19,20,24)/t6?,8?,9-,12-,16?,31?/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione has a molecular weight of 461.37 g/mol, XLogP of -0.92, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 158026657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).