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

C18H28N5O9P — CID 147597622

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

2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 147597622) has the molecular formula C18H28N5O9P and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
• PubChem CID: 147597622
• Molecular Formula: C18H28N5O9P
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.16
• IUPAC Name: 2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
• SMILES: CCC(CC)(CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)C1O)OP1(=O)OC1(O)CC
• InChI: InChI=1S/C18H28N5O9P/c1-4-17(5-2,31-33(29)18(28,6-3)32-33)7-8-10(24)11(25)14(30-8)23-12-9(20-16(23)27)13(26)22-15(19)21-12/h8,10-11,14,24-25,28H,4-7H2,1-3H3,(H,20,27)(H3,19,21,22,26)/t8?,10?,11-,14-,18?,33?/m1/s1
• InChIKey: FZMQFSOKMVZPHL-KYXMBTKRSA-N
• XLogP: -0.14
• TPSA: 218.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	-0.14
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-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The IUPAC name of 2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 147597622) is 2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

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

The canonical SMILES for 2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is CCC(CC)(CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)C1O)OP1(=O)OC1(O)CC.

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

The InChIKey is FZMQFSOKMVZPHL-KYXMBTKRSA-N. The full InChI is InChI=1S/C18H28N5O9P/c1-4-17(5-2,31-33(29)18(28,6-3)32-33)7-8-10(24)11(25)14(30-8)23-12-9(20-16(23)27)13(26)22-15(19)21-12/h8,10-11,14,24-25,28H,4-7H2,1-3H3,(H,20,27)(H3,19,21,22,26)/t8?,10?,11-,14-,18?,33?/m1/s1.

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

2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione has a molecular weight of 489.42 g/mol, XLogP of -0.14, 8 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-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 147597622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).