(1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C19H25IN4O11P2S — CID 147057661

About (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

(1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (PubChem CID 147057661) has the molecular formula C19H25IN4O11P2S and a molecular weight of 706.34 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• PubChem CID: 147057661
• Molecular Formula: C19H25IN4O11P2S
• Molecular Weight: 706.34 g/mol
• Exact Mass: 705.98
• IUPAC Name: (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• SMILES: O=P1(O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NCCC4)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](I)[C@H](O1)[C@@H]2O
• InChI: InChI=1S/C19H25IN4O11P2S/c20-16-15-12(25)9(32-16)5-31-37(29,38)35-14-10(6-30-36(27,28)34-15)33-19(13(14)26)24-4-8-2-1-3-21-17-11(8)18(24)23-7-22-17/h4,7,9-10,12-16,19,25-26H,1-3,5-6H2,(H,27,28)(H,29,38)(H,21,22,23)/t9-,10-,12-,13-,14-,15-,16-,19-,37?/m1/s1
• InChIKey: BCOBMIUVUMDKID-CSUUOARLSA-N
• XLogP: 0.70
• TPSA: 196.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.34
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The IUPAC name of (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 147057661) is (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

What is the SMILES notation for (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The canonical SMILES for (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is O=P1(O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NCCC4)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](I)[C@H](O1)[C@@H]2O.

What is the InChIKey of (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The InChIKey is BCOBMIUVUMDKID-CSUUOARLSA-N. The full InChI is InChI=1S/C19H25IN4O11P2S/c20-16-15-12(25)9(32-16)5-31-37(29,38)35-14-10(6-30-36(27,28)34-15)33-19(13(14)26)24-4-8-2-1-3-21-17-11(8)18(24)23-7-22-17/h4,7,9-10,12-16,19,25-26H,1-3,5-6H2,(H,27,28)(H,29,38)(H,21,22,23)/t9-,10-,12-,13-,14-,15-,16-,19-,37?/m1/s1.

What are the key properties of (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

(1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol has a molecular weight of 706.34 g/mol, XLogP of 0.70, 1 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is sourced from PubChem (CID 147057661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).