3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one

C26H28N7O11PS2 — CID 146517101

About 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one

3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one (PubChem CID 146517101) has the molecular formula C26H28N7O11PS2 and a molecular weight of 709.66 g/mol. Its IUPAC name is 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one
• PubChem CID: 146517101
• Molecular Formula: C26H28N7O11PS2
• Molecular Weight: 709.66 g/mol
• Exact Mass: 709.10
• IUPAC Name: 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one
• SMILES: COC1[C@H]2COC(S)C(=O)O[C@H]3C[C@H](n4cnc5ccccc5c4=O)OC3COP(O)(=S)O[C@@H]1[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
• InChI: InChI=1S/C26H28N7O11PS2/c1-38-18-15-7-39-25(46)24(36)43-13-6-16(32-9-28-12-5-3-2-4-11(12)22(32)35)41-14(13)8-40-45(37,47)44-19(18)23(42-15)33-10-29-17-20(33)30-26(27)31-21(17)34/h2-5,9-10,13-16,18-19,23,25,46H,6-8H2,1H3,(H,37,47)(H3,27,30,31,34)/t13-,14?,15+,16+,18?,19-,23+,25?,45?/m0/s1
• InChIKey: PHPMEVQRMHVVCY-UIPBFTNGSA-N
• XLogP: 0.13
• TPSA: 226.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.66
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one?

The IUPAC name of 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one (CID 146517101) is 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one.

What is the SMILES notation for 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one?

The canonical SMILES for 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one is COC1[C@H]2COC(S)C(=O)O[C@H]3C[C@H](n4cnc5ccccc5c4=O)OC3COP(O)(=S)O[C@@H]1[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.

What is the InChIKey of 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one?

The InChIKey is PHPMEVQRMHVVCY-UIPBFTNGSA-N. The full InChI is InChI=1S/C26H28N7O11PS2/c1-38-18-15-7-39-25(46)24(36)43-13-6-16(32-9-28-12-5-3-2-4-11(12)22(32)35)41-14(13)8-40-45(37,47)44-19(18)23(42-15)33-10-29-17-20(33)30-26(27)31-21(17)34/h2-5,9-10,13-16,18-19,23,25,46H,6-8H2,1H3,(H,37,47)(H3,27,30,31,34)/t13-,14?,15+,16+,18?,19-,23+,25?,45?/m0/s1.

What are the key properties of 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one?

3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one has a molecular weight of 709.66 g/mol, XLogP of 0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,8R,10S,16R,18R)-18-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-19-methoxy-12-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5-phosphatricyclo[14.2.1.06,10]nonadecan-8-yl]quinazolin-4-one is sourced from PubChem (CID 146517101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).