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

C20H26N8O11P2 — CID 155752894

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

2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 155752894) has the molecular formula C20H26N8O11P2 and a molecular weight of 616.42 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155752894
• Molecular Formula: C20H26N8O11P2
• Molecular Weight: 616.42 g/mol
• Exact Mass: 616.12
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-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[C@H](Nc5ccncn5)C[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H26N8O11P2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(37-19)6-36-40(31,32)38-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-35-41(33,34)39-16/h1-2,7-12,15-16,19,29H,3-6H2,(H,31,32)(H,33,34)(H,22,23,25)(H3,21,26,27,30)/t9-,10-,11+,12-,15-,16-,19-/m1/s1
• InChIKey: PPEBOCBTNXMIAG-SECPXAEJSA-N
• XLogP: -0.34
• TPSA: 268.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.42
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155752894) is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-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[C@H](Nc5ccncn5)C[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

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

The InChIKey is PPEBOCBTNXMIAG-SECPXAEJSA-N. The full InChI is InChI=1S/C20H26N8O11P2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(37-19)6-36-40(31,32)38-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-35-41(33,34)39-16/h1-2,7-12,15-16,19,29H,3-6H2,(H,31,32)(H,33,34)(H,22,23,25)(H3,21,26,27,30)/t9-,10-,11+,12-,15-,16-,19-/m1/s1.

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

2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 616.42 g/mol, XLogP of -0.34, 3 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155752894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).