[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane

C21H29BN9O12P2S- — CID 160990148

About [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane

[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane (PubChem CID 160990148) has the molecular formula C21H29BN9O12P2S- and a molecular weight of 704.34 g/mol. Its IUPAC name is [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane.

Molecular Properties

• Compound Name: [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane
• PubChem CID: 160990148
• Molecular Formula: C21H29BN9O12P2S-
• Molecular Weight: 704.34 g/mol
• Exact Mass: 704.12
• IUPAC Name: [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane
• SMILES: S.[BH3-]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@@H](O1)C2O
• InChI: InChI=1S/C21H27BN9O12P2.H2S/c1-7-28-18-11(19(34)29-7)27-6-31(18)21-15-12(32)8(40-21)2-39-45(36,37)43-14-9(3-38-44(22,35)42-15)41-20(13(14)33)30-5-26-10-16(23)24-4-25-17(10)30;/h4-6,8-9,12-15,20-21,32-33H,2-3H2,1,22H3,(H,36,37)(H2,23,24,25)(H,28,29,34);1H2/q-1;/t8-,9-,12?,13+,14?,15+,20-,21-,44?;/m1./s1
• InChIKey: TUMZJDSRDHXWMY-MNYSNUGISA-N
• XLogP: -2.13
• TPSA: 283.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.34
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane?

The IUPAC name of [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane (CID 160990148) is [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane.

What is the SMILES notation for [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane?

The canonical SMILES for [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane is S.[BH3-]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@@H](O1)C2O.

What is the InChIKey of [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane?

The InChIKey is TUMZJDSRDHXWMY-MNYSNUGISA-N. The full InChI is InChI=1S/C21H27BN9O12P2.H2S/c1-7-28-18-11(19(34)29-7)27-6-31(18)21-15-12(32)8(40-21)2-39-45(36,37)43-14-9(3-38-44(22,35)42-15)41-20(13(14)33)30-5-26-10-16(23)24-4-25-17(10)30;/h4-6,8-9,12-15,20-21,32-33H,2-3H2,1,22H3,(H,36,37)(H2,23,24,25)(H,28,29,34);1H2/q-1;/t8-,9-,12?,13+,14?,15+,20-,21-,44?;/m1./s1.

What are the key properties of [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane?

[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane has a molecular weight of 704.34 g/mol, XLogP of -2.13, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide;sulfane is sourced from PubChem (CID 160990148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).