3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one

C24H27N7O10P2S2 — CID 175630732

About 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one

3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one (PubChem CID 175630732) has the molecular formula C24H27N7O10P2S2 and a molecular weight of 699.60 g/mol. Its IUPAC name is 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one
• PubChem CID: 175630732
• Molecular Formula: C24H27N7O10P2S2
• Molecular Weight: 699.60 g/mol
• Exact Mass: 699.07
• IUPAC Name: 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one
• SMILES: CC1C2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ccccc5c4=O)C(O)[C@@H]3OP(=O)(S)OC[C@H]1O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C24H27N7O10P2S2/c1-11-14-6-36-43(35,45)41-19-15(39-23(17(19)32)31-9-28-13-5-3-2-4-12(13)22(31)33)7-37-42(34,44)40-18(11)24(38-14)30-10-29-16-20(25)26-8-27-21(16)30/h2-5,8-11,14-15,17-19,23-24,32H,6-7H2,1H3,(H,34,44)(H,35,45)(H2,25,26,27)/t11?,14-,15-,17?,18?,19-,23-,24-,42?,43?/m1/s1
• InChIKey: XIOUIPVPJAUQRU-RPVGIJKWSA-N
• XLogP: 1.68
• TPSA: 217.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.60
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

The IUPAC name of 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one (CID 175630732) is 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one.

What is the SMILES notation for 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

The canonical SMILES for 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one is CC1C2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ccccc5c4=O)C(O)[C@@H]3OP(=O)(S)OC[C@H]1O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

The InChIKey is XIOUIPVPJAUQRU-RPVGIJKWSA-N. The full InChI is InChI=1S/C24H27N7O10P2S2/c1-11-14-6-36-43(35,45)41-19-15(39-23(17(19)32)31-9-28-13-5-3-2-4-12(13)22(31)33)7-37-42(34,44)40-18(11)24(38-14)30-10-29-16-20(25)26-8-27-21(16)30/h2-5,8-11,14-15,17-19,23-24,32H,6-7H2,1H3,(H,34,44)(H,35,45)(H2,25,26,27)/t11?,14-,15-,17?,18?,19-,23-,24-,42?,43?/m1/s1.

What are the key properties of 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one has a molecular weight of 699.60 g/mol, XLogP of 1.68, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-3,9-dihydroxy-18-methyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one is sourced from PubChem (CID 175630732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).