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

C22H29N11O11P2S — CID 164729717

About 2-amino-9-[(1S,6R,8R,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 164729717) has the molecular formula C22H29N11O11P2S and a molecular weight of 717.55 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 164729717
• Molecular Formula: C22H29N11O11P2S
• Molecular Weight: 717.55 g/mol
• Exact Mass: 717.12
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: NCCC1[C@H]2COP(=O)(O)OC3[C@@H](COP(O)(=S)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/C22H29N11O11P2S/c23-2-1-8-9-3-39-45(36,37)43-15-10(42-20(13(15)34)32-6-28-11-16(24)26-5-27-17(11)32)4-40-46(38,47)44-14(8)21(41-9)33-7-29-12-18(33)30-22(25)31-19(12)35/h5-10,13-15,20-21,34H,1-4,23H2,(H,36,37)(H,38,47)(H2,24,26,27)(H3,25,30,31,35)/t8?,9-,10-,13+,14+,15?,20-,21-,46?/m1/s1
• InChIKey: FKZMQTGWKCEMLT-FZTDUWMESA-N
• XLogP: -1.62
• TPSA: 318.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.55
LogP ≤ 5	-1.62
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,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 164729717) is 2-amino-9-[(1S,6R,8R,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is NCCC1[C@H]2COP(=O)(O)OC3[C@@H](COP(O)(=S)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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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 FKZMQTGWKCEMLT-FZTDUWMESA-N. The full InChI is InChI=1S/C22H29N11O11P2S/c23-2-1-8-9-3-39-45(36,37)43-15-10(42-20(13(15)34)32-6-28-11-16(24)26-5-27-17(11)32)4-40-46(38,47)44-14(8)21(41-9)33-7-29-12-18(33)30-22(25)31-19(12)35/h5-10,13-15,20-21,34H,1-4,23H2,(H,36,37)(H,38,47)(H2,24,26,27)(H3,25,30,31,35)/t8?,9-,10-,13+,14+,15?,20-,21-,46?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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 717.55 g/mol, XLogP of -1.62, 4 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,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-12-oxo-3-sulfanylidene-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 164729717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).