CID 117064857

C80H106N16NaO57P8 — CID 117064857

About CID 117064857

CID 117064857 (PubChem CID 117064857) has the molecular formula C80H106N16NaO57P8 and a molecular weight of 2474.57 g/mol.

Molecular Properties

• Compound Name: CID 117064857
• PubChem CID: 117064857
• Molecular Formula: C80H106N16NaO57P8
• Molecular Weight: 2474.57 g/mol
• Exact Mass: 2473.37
• IUPAC Name: —
• SMILES: Cc1cn(C2CC(OP(=O)(O)O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C80H106N16O57P8.Na/c1-33-17-89(73(106)81-65(33)98)57-9-41(49(25-97)138-57)147-155(117,118)132-27-51-43(11-59(140-51)91-19-35(3)67(100)83-75(91)108)149-157(121,122)134-29-53-45(13-61(142-53)93-21-37(5)69(102)85-77(93)110)151-159(125,126)136-31-55-47(15-63(144-55)95-23-39(7)71(104)87-79(95)112)153-161(129,130)137-32-56-48(16-64(145-56)96-24-40(8)72(105)88-80(96)113)152-160(127,128)135-30-54-46(14-62(143-54)94-22-38(6)70(103)86-78(94)111)150-158(123,124)133-28-52-44(12-60(141-52)92-20-36(4)68(101)84-76(92)109)148-156(119,120)131-26-50-42(146-154(114,115)116)10-58(139-50)90-18-34(2)66(99)82-74(90)107;/h17-24,41-64,97H,9-16,25-32H2,1-8H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,81,98,106)(H,82,99,107)(H,83,100,108)(H,84,101,109)(H,85,102,110)(H,86,103,111)(H,87,104,112)(H,88,105,113)(H2,114,115,116)
• InChIKey: LHKYNTHZKAXQJP-UHFFFAOYSA-N
• XLogP: -4.24
• TPSA: 990.03 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 56
• Rotatable Bonds: 46
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2474.57
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 117064857?

The IUPAC name of CID 117064857 (CID 117064857) is not available.

What is the SMILES notation for CID 117064857?

The canonical SMILES for CID 117064857 is Cc1cn(C2CC(OP(=O)(O)O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O.[Na].

What is the InChIKey of CID 117064857?

The InChIKey is LHKYNTHZKAXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H106N16O57P8.Na/c1-33-17-89(73(106)81-65(33)98)57-9-41(49(25-97)138-57)147-155(117,118)132-27-51-43(11-59(140-51)91-19-35(3)67(100)83-75(91)108)149-157(121,122)134-29-53-45(13-61(142-53)93-21-37(5)69(102)85-77(93)110)151-159(125,126)136-31-55-47(15-63(144-55)95-23-39(7)71(104)87-79(95)112)153-161(129,130)137-32-56-48(16-64(145-56)96-24-40(8)72(105)88-80(96)113)152-160(127,128)135-30-54-46(14-62(143-54)94-22-38(6)70(103)86-78(94)111)150-158(123,124)133-28-52-44(12-60(141-52)92-20-36(4)68(101)84-76(92)109)148-156(119,120)131-26-50-42(146-154(114,115)116)10-58(139-50)90-18-34(2)66(99)82-74(90)107;/h17-24,41-64,97H,9-16,25-32H2,1-8H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,81,98,106)(H,82,99,107)(H,83,100,108)(H,84,101,109)(H,85,102,110)(H,86,103,111)(H,87,104,112)(H,88,105,113)(H2,114,115,116);.

What are the key properties of CID 117064857?

CID 117064857 has a molecular weight of 2474.57 g/mol, XLogP of -4.24, 46 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for CID 117064857 is sourced from PubChem (CID 117064857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).