CID 59317605

C54H52Cl2N6O18P3+ — CID 59317605

IUPAC—
SMILESO=C(NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3c4cc5c6c(c4[o+]c4c7c8c(cc34)CCCN8CCC7)CCCN6CCC5)c(C(=O)O)c2Cl)cc1
InChIInChI=1S/C54H51Cl2N6O18P3/c55-40-25-39(45(56)44(53(66)67)43(40)42-37-23-31-8-3-19-60-21-5-10-35(46(31)60)48(37)77-49-36-11-6-22-61-20-4-9-32(47(36)61)24-38(42)49)52(65)58-26-29-12-14-30(15-13-29)50(63)57-18-2-1-7-33-27-62(54(68)59-51(33)64)41-17-16-34(76-41)28-75-83(79-70,80-78-69,81(71)72)82(73)74/h12-15,23-25,27,34,41H,3-11,16-22,26,28H2,(H5-,57,58,59,63,64,65,66,67,68,69,70)/p+1/t34-,41+/m0/s1
InChIKeyOTARWRMKVVDWKL-FJOUAFLFSA-O
MW1236.86 g/mol
LogP9.77
Rot. Bonds17

About CID 59317605

CID 59317605 (PubChem CID 59317605) has the molecular formula C54H52Cl2N6O18P3+ and a molecular weight of 1236.86 g/mol.

Molecular Properties

Compound NameCID 59317605
PubChem CID59317605
Molecular FormulaC54H52Cl2N6O18P3+
Molecular Weight1236.86 g/mol
Exact Mass1235.19
IUPAC Name—
SMILESO=C(NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3c4cc5c6c(c4[o+]c4c7c8c(cc34)CCCN8CCC7)CCCN6CCC5)c(C(=O)O)c2Cl)cc1
InChIInChI=1S/C54H51Cl2N6O18P3/c55-40-25-39(45(56)44(53(66)67)43(40)42-37-23-31-8-3-19-60-21-5-10-35(46(31)60)48(37)77-49-36-11-6-22-61-20-4-9-32(47(36)61)24-38(42)49)52(65)58-26-29-12-14-30(15-13-29)50(63)57-18-2-1-7-33-27-62(54(68)59-51(33)64)41-17-16-34(76-41)28-75-83(79-70,80-78-69,81(71)72)82(73)74/h12-15,23-25,27,34,41H,3-11,16-22,26,28H2,(H5-,57,58,59,63,64,65,66,67,68,69,70)/p+1/t34-,41+/m0/s1
InChIKeyOTARWRMKVVDWKL-FJOUAFLFSA-O
XLogP9.77
TPSA323.03 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.86
LogP ≤ 59.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59317605?
The IUPAC name of CID 59317605 (CID 59317605) is not available.
What is the SMILES notation for CID 59317605?
The canonical SMILES for CID 59317605 is O=C(NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3c4cc5c6c(c4[o+]c4c7c8c(cc34)CCCN8CCC7)CCCN6CCC5)c(C(=O)O)c2Cl)cc1.
What is the InChIKey of CID 59317605?
The InChIKey is OTARWRMKVVDWKL-FJOUAFLFSA-O. The full InChI is InChI=1S/C54H51Cl2N6O18P3/c55-40-25-39(45(56)44(53(66)67)43(40)42-37-23-31-8-3-19-60-21-5-10-35(46(31)60)48(37)77-49-36-11-6-22-61-20-4-9-32(47(36)61)24-38(42)49)52(65)58-26-29-12-14-30(15-13-29)50(63)57-18-2-1-7-33-27-62(54(68)59-51(33)64)41-17-16-34(76-41)28-75-83(79-70,80-78-69,81(71)72)82(73)74/h12-15,23-25,27,34,41H,3-11,16-22,26,28H2,(H5-,57,58,59,63,64,65,66,67,68,69,70)/p+1/t34-,41+/m0/s1.
What are the key properties of CID 59317605?
CID 59317605 has a molecular weight of 1236.86 g/mol, XLogP of 9.77, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59317605 is sourced from PubChem (CID 59317605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).