[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate

C42H69N11O12P2S2 — CID 170732539

About [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate

[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate (PubChem CID 170732539) has the molecular formula C42H69N11O12P2S2 and a molecular weight of 1046.16 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
• PubChem CID: 170732539
• Molecular Formula: C42H69N11O12P2S2
• Molecular Weight: 1046.16 g/mol
• Exact Mass: 1045.40
• IUPAC Name: [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)CC1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)CC1O
• InChI: InChI=1S/C42H69N11O12P2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-32(55)45-20-17-14-15-18-21-60-66(56,57)61-25-31-29(23-34(64-31)53-27-47-36-38(53)49-42(44)51-40(36)69)65-67(58,59)62-24-30-28(54)22-33(63-30)52-26-46-35-37(52)48-41(43)50-39(35)68/h26-31,33-34,54H,2-25H2,1H3,(H,45,55)(H,56,57)(H,58,59)(H3,43,48,50,68)(H3,44,49,51,69)/t28?,29?,30-,31-,33-,34-/m1/s1
• InChIKey: HYZMWKLYRVRZEZ-WNLZGYJQSA-N
• XLogP: 7.89
• TPSA: 324.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.16
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate (CID 170732539) is [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)CC1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)CC1O.

What is the InChIKey of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

The InChIKey is HYZMWKLYRVRZEZ-WNLZGYJQSA-N. The full InChI is InChI=1S/C42H69N11O12P2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-32(55)45-20-17-14-15-18-21-60-66(56,57)61-25-31-29(23-34(64-31)53-27-47-36-38(53)49-42(44)51-40(36)69)65-67(58,59)62-24-30-28(54)22-33(63-30)52-26-46-35-37(52)48-41(43)50-39(35)68/h26-31,33-34,54H,2-25H2,1H3,(H,45,55)(H,56,57)(H,58,59)(H3,43,48,50,68)(H3,44,49,51,69)/t28?,29?,30-,31-,33-,34-/m1/s1.

What are the key properties of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate has a molecular weight of 1046.16 g/mol, XLogP of 7.89, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate is sourced from PubChem (CID 170732539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).