(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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

C26H33N9O10P2S2 — CID 163804914

About (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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 163804914) has the molecular formula C26H33N9O10P2S2 and a molecular weight of 757.68 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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: 163804914
• Molecular Formula: C26H33N9O10P2S2
• Molecular Weight: 757.68 g/mol
• Exact Mass: 757.13
• IUPAC Name: (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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: NCc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1
• InChI: InChI=1S/C26H33N9O10P2S2/c27-5-15-32-22(28)17-24(33-15)35(10-31-17)26-21-18(36)13(42-26)7-40-46(38,48)44-20-14(8-41-47(39,49)45-21)43-25(19(20)37)34-6-11-3-1-2-4-12-16(11)23(34)30-9-29-12/h6,9-10,13-14,18-21,25-26,36-37H,1-5,7-8,27H2,(H,38,48)(H,39,49)(H2,28,32,33)/t13-,14-,18-,19-,20-,21-,25-,26-,46?,47?/m1/s1
• InChIKey: DYNBYYPWAXCKTD-ADPRNAGMSA-N
• XLogP: -0.04
• TPSA: 262.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.68
LogP ≤ 5	-0.04
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 (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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 163804914) is (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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 NCc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1.

What is the InChIKey of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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 DYNBYYPWAXCKTD-ADPRNAGMSA-N. The full InChI is InChI=1S/C26H33N9O10P2S2/c27-5-15-32-22(28)17-24(33-15)35(10-31-17)26-21-18(36)13(42-26)7-40-46(38,48)44-20-14(8-41-47(39,49)45-21)43-25(19(20)37)34-6-11-3-1-2-4-12-16(11)23(34)30-9-29-12/h6,9-10,13-14,18-21,25-26,36-37H,1-5,7-8,27H2,(H,38,48)(H,39,49)(H2,28,32,33)/t13-,14-,18-,19-,20-,21-,25-,26-,46?,47?/m1/s1.

What are the key properties of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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 757.68 g/mol, XLogP of -0.04, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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 163804914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).