2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C23H30N10O13P2 — CID 166011440

About 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 166011440) has the molecular formula C23H30N10O13P2 and a molecular weight of 716.50 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 166011440
• Molecular Formula: C23H30N10O13P2
• Molecular Weight: 716.50 g/mol
• Exact Mass: 716.15
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3CCCO)c(=O)[nH]1
• InChI: InChI=1S/C23H30N10O13P2/c24-17-12-18(27-6-26-17)32(7-28-12)21-14(35)16-11(44-21)5-42-47(37,38)45-15-9(2-1-3-34)10(4-41-48(39,40)46-16)43-22(15)33-8-29-13-19(33)30-23(25)31-20(13)36/h6-11,14-16,21-22,34-35H,1-5H2,(H,37,38)(H,39,40)(H2,24,26,27)(H3,25,30,31,36)/t9?,10-,11-,14?,15+,16+,21-,22-/m1/s1
• InChIKey: POXFSBZEVXHWPH-YNPJMKPMSA-N
• XLogP: -1.31
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.50
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 166011440) is 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3CCCO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is POXFSBZEVXHWPH-YNPJMKPMSA-N. The full InChI is InChI=1S/C23H30N10O13P2/c24-17-12-18(27-6-26-17)32(7-28-12)21-14(35)16-11(44-21)5-42-47(37,38)45-15-9(2-1-3-34)10(4-41-48(39,40)46-16)43-22(15)33-8-29-13-19(33)30-23(25)31-20(13)36/h6-11,14-16,21-22,34-35H,1-5H2,(H,37,38)(H,39,40)(H2,24,26,27)(H3,25,30,31,36)/t9?,10-,11-,14?,15+,16+,21-,22-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 716.50 g/mol, XLogP of -1.31, 5 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 166011440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).