1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one

C28H35N7O12P2S2 — CID 163723503

About 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one

1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one (PubChem CID 163723503) has the molecular formula C28H35N7O12P2S2 and a molecular weight of 787.71 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one
• PubChem CID: 163723503
• Molecular Formula: C28H35N7O12P2S2
• Molecular Weight: 787.71 g/mol
• Exact Mass: 787.13
• IUPAC Name: 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one
• SMILES: O=c1c2ncn([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)c2ncn1CCCO
• InChI: InChI=1S/C28H35N7O12P2S2/c36-7-3-6-33-12-32-25-19(26(33)39)31-13-35(25)28-23-20(37)16(44-28)9-42-48(40,50)46-22-17(10-43-49(41,51)47-23)45-27(21(22)38)34-8-14-4-1-2-5-15-18(14)24(34)30-11-29-15/h8,11-13,16-17,20-23,27-28,36-38H,1-7,9-10H2,(H,40,50)(H,41,51)/t16-,17-,20-,21-,22-,23-,27-,28-,48?,49?/m1/s1
• InChIKey: KTQBPLOKZPUJJT-MFWIUZHESA-N
• XLogP: 0.89
• TPSA: 236.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.71
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one?

The IUPAC name of 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one (CID 163723503) is 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one.

What is the SMILES notation for 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one?

The canonical SMILES for 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one is O=c1c2ncn([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)c2ncn1CCCO.

What is the InChIKey of 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one?

The InChIKey is KTQBPLOKZPUJJT-MFWIUZHESA-N. The full InChI is InChI=1S/C28H35N7O12P2S2/c36-7-3-6-33-12-32-25-19(26(33)39)31-13-35(25)28-23-20(37)16(44-28)9-42-48(40,50)46-22-17(10-43-49(41,51)47-23)45-27(21(22)38)34-8-14-4-1-2-5-15-18(14)24(34)30-11-29-15/h8,11-13,16-17,20-23,27-28,36-38H,1-7,9-10H2,(H,40,50)(H,41,51)/t16-,17-,20-,21-,22-,23-,27-,28-,48?,49?/m1/s1.

What are the key properties of 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one?

1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one has a molecular weight of 787.71 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-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]octadecan-17-yl]purin-6-one is sourced from PubChem (CID 163723503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).