2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one

C24H30Br2N10O15P2+2 — CID 174094813

About 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one

2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one (PubChem CID 174094813) has the molecular formula C24H30Br2N10O15P2+2 and a molecular weight of 920.31 g/mol. Its IUPAC name is 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one.

Molecular Properties

• Compound Name: 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one
• PubChem CID: 174094813
• Molecular Formula: C24H30Br2N10O15P2+2
• Molecular Weight: 920.31 g/mol
• Exact Mass: 917.97
• IUPAC Name: 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one
• SMILES: Nc1nc2c(nc(Br)n2[C@@H]2OC3CO[P+](O)(O)O[C@H]3C2O)c(=O)n1CCOCCn1c(N)nc2c(nc(Br)n2[C@@H]2OC3CO[P+](O)(O)O[C@H]3[C@@H]2O)c1=O
• InChI: InChI=1S/C24H28Br2N10O15P2/c25-21-29-9-15(35(21)19-11(37)13-7(48-19)5-46-52(41,42)50-13)31-23(27)33(17(9)39)1-3-45-4-2-34-18(40)10-16(32-24(34)28)36(22(26)30-10)20-12(38)14-8(49-20)6-47-53(43,44)51-14/h7-8,11-14,19-20,37-38,41-44H,1-6H2,(H2-2,27,28,31,32,39,40)/p+2/t7?,8?,11-,12?,13+,14+,19+,20+/m0/s1
• InChIKey: DKSIZMICJJCANC-REVXHMFFSA-P
• XLogP: -2.42
• TPSA: 343.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.31
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one?

The IUPAC name of 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one (CID 174094813) is 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one.

What is the SMILES notation for 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one?

The canonical SMILES for 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one is Nc1nc2c(nc(Br)n2[C@@H]2OC3CO[P+](O)(O)O[C@H]3C2O)c(=O)n1CCOCCn1c(N)nc2c(nc(Br)n2[C@@H]2OC3CO[P+](O)(O)O[C@H]3[C@@H]2O)c1=O.

What is the InChIKey of 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one?

The InChIKey is DKSIZMICJJCANC-REVXHMFFSA-P. The full InChI is InChI=1S/C24H28Br2N10O15P2/c25-21-29-9-15(35(21)19-11(37)13-7(48-19)5-46-52(41,42)50-13)31-23(27)33(17(9)39)1-3-45-4-2-34-18(40)10-16(32-24(34)28)36(22(26)30-10)20-12(38)14-8(49-20)6-47-53(43,44)51-14/h7-8,11-14,19-20,37-38,41-44H,1-6H2,(H2-2,27,28,31,32,39,40)/p+2/t7?,8?,11-,12?,13+,14+,19+,20+/m0/s1.

What are the key properties of 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one?

2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one has a molecular weight of 920.31 g/mol, XLogP of -2.42, 8 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[2-[2-amino-9-[(6R,7S,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-6-oxopurin-1-yl]ethoxy]ethyl]-9-[(6R,7aS)-2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromopurin-6-one is sourced from PubChem (CID 174094813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).