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

C23H30N10O12P2 — CID 153308254

About 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 153308254) has the molecular formula C23H30N10O12P2 and a molecular weight of 700.50 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 153308254
• Molecular Formula: C23H30N10O12P2
• Molecular Weight: 700.50 g/mol
• Exact Mass: 700.15
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: CCCC1[C@H]2COP(=O)(O)OC3[C@@H](COP(=O)(O)O[C@@H]1[C@H](n1cnc4c(=O)[nH]c(N)nc41)O2)O[C@@H](n1cnc2c(N)ncnc21)[C@H]3O
• InChI: InChI=1S/C23H30N10O12P2/c1-2-3-9-10-4-40-47(38,39)45-16-11(43-21(14(16)34)32-7-28-12-17(24)26-6-27-18(12)32)5-41-46(36,37)44-15(9)22(42-10)33-8-29-13-19(33)30-23(25)31-20(13)35/h6-11,14-16,21-22,34H,2-5H2,1H3,(H,36,37)(H,38,39)(H2,24,26,27)(H3,25,30,31,35)/t9?,10-,11-,14+,15+,16?,21-,22-/m1/s1
• InChIKey: LEMPCUXPNPHXAD-GTSCZAHHSA-N
• XLogP: -0.29
• TPSA: 309.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.50
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
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-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 153308254) is 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is CCCC1[C@H]2COP(=O)(O)OC3[C@@H](COP(=O)(O)O[C@@H]1[C@H](n1cnc4c(=O)[nH]c(N)nc41)O2)O[C@@H](n1cnc2c(N)ncnc21)[C@H]3O.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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 LEMPCUXPNPHXAD-GTSCZAHHSA-N. The full InChI is InChI=1S/C23H30N10O12P2/c1-2-3-9-10-4-40-47(38,39)45-16-11(43-21(14(16)34)32-7-28-12-17(24)26-6-27-18(12)32)5-41-46(36,37)44-15(9)22(42-10)33-8-29-13-19(33)30-23(25)31-20(13)35/h6-11,14-16,21-22,34H,2-5H2,1H3,(H,36,37)(H,38,39)(H2,24,26,27)(H3,25,30,31,35)/t9?,10-,11-,14+,15+,16?,21-,22-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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 700.50 g/mol, XLogP of -0.29, 4 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-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 153308254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).