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

C21H26N10O12P2 — CID 147724920

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

2-amino-9-[(1R,6R,8R,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 147724920) has the molecular formula C21H26N10O12P2 and a molecular weight of 672.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-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,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 147724920
• Molecular Formula: C21H26N10O12P2
• Molecular Weight: 672.44 g/mol
• Exact Mass: 672.12
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2C[C@@H]3COP(=O)(O)OC4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O12P2/c22-16-10-17(25-4-24-16)31(6-26-10)20-13(33)15-9(41-20)3-40-45(37,38)42-14-8(1-7(12(14)32)2-39-44(35,36)43-15)30-5-27-11-18(30)28-21(23)29-19(11)34/h4-9,12-15,20,32-33H,1-3H2,(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,9-,12?,13-,14-,15?,20-/m1/s1
• InChIKey: GXHIEYPGYSWPNC-QYEGTREHSA-N
• XLogP: -1.68
• TPSA: 320.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.44
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-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,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 147724920) is 2-amino-9-[(1R,6R,8R,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-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,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-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,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2C[C@@H]3COP(=O)(O)OC4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1.

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

The InChIKey is GXHIEYPGYSWPNC-QYEGTREHSA-N. The full InChI is InChI=1S/C21H26N10O12P2/c22-16-10-17(25-4-24-16)31(6-26-10)20-13(33)15-9(41-20)3-40-45(37,38)42-14-8(1-7(12(14)32)2-39-44(35,36)43-15)30-5-27-11-18(30)28-21(23)29-19(11)34/h4-9,12-15,20,32-33H,1-3H2,(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,9-,12?,13-,14-,15?,20-/m1/s1.

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

2-amino-9-[(1R,6R,8R,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 672.44 g/mol, XLogP of -1.68, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 147724920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).