CID 87413702

C31H48BN5O22P4 — CID 87413702

IUPAC—
SMILES[B]c1cn(C2CC(O)C(COP(=O)(O)OCCCCCCCCCC(=O)NC/C=C/c3cn(C4CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C31H48BN5O22P4/c32-22-17-37(31(43)35-29(22)41)27-15-23(38)24(57-27)19-55-61(47,48)53-14-7-5-3-1-2-4-6-10-25(39)33-13-8-9-20-16-36(30(42)34-28(20)40)26-12-11-21(56-26)18-54-62(49,50)59-63(51,52)58-60(44,45)46/h8-9,16-17,21,23-24,26-27,38H,1-7,10-15,18-19H2,(H,33,39)(H,47,48)(H,49,50)(H,51,52)(H,34,40,42)(H,35,41,43)(H2,44,45,46)/b9-8+
InChIKeyRNEITWNWWQIUKY-CMDGGOBGSA-N
MW977.45 g/mol
LogP-0.07
Rot. Bonds26

About CID 87413702

CID 87413702 (PubChem CID 87413702) has the molecular formula C31H48BN5O22P4 and a molecular weight of 977.45 g/mol.

Molecular Properties

Compound NameCID 87413702
PubChem CID87413702
Molecular FormulaC31H48BN5O22P4
Molecular Weight977.45 g/mol
Exact Mass977.18
IUPAC Name—
SMILES[B]c1cn(C2CC(O)C(COP(=O)(O)OCCCCCCCCCC(=O)NC/C=C/c3cn(C4CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C31H48BN5O22P4/c32-22-17-37(31(43)35-29(22)41)27-15-23(38)24(57-27)19-55-61(47,48)53-14-7-5-3-1-2-4-6-10-25(39)33-13-8-9-20-16-36(30(42)34-28(20)40)26-12-11-21(56-26)18-54-62(49,50)59-63(51,52)58-60(44,45)46/h8-9,16-17,21,23-24,26-27,38H,1-7,10-15,18-19H2,(H,33,39)(H,47,48)(H,49,50)(H,51,52)(H,34,40,42)(H,35,41,43)(H2,44,45,46)/b9-8+
InChIKeyRNEITWNWWQIUKY-CMDGGOBGSA-N
XLogP-0.07
TPSA393.09 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487756
[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101220273
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165052020
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
CID 58332774
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
[6-(4-azidobutanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 174331815

Frequently Asked Questions

What is the IUPAC name of CID 87413702?
The IUPAC name of CID 87413702 (CID 87413702) is not available.
What is the SMILES notation for CID 87413702?
The canonical SMILES for CID 87413702 is [B]c1cn(C2CC(O)C(COP(=O)(O)OCCCCCCCCCC(=O)NC/C=C/c3cn(C4CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of CID 87413702?
The InChIKey is RNEITWNWWQIUKY-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H48BN5O22P4/c32-22-17-37(31(43)35-29(22)41)27-15-23(38)24(57-27)19-55-61(47,48)53-14-7-5-3-1-2-4-6-10-25(39)33-13-8-9-20-16-36(30(42)34-28(20)40)26-12-11-21(56-26)18-54-62(49,50)59-63(51,52)58-60(44,45)46/h8-9,16-17,21,23-24,26-27,38H,1-7,10-15,18-19H2,(H,33,39)(H,47,48)(H,49,50)(H,51,52)(H,34,40,42)(H,35,41,43)(H2,44,45,46)/b9-8+.
What are the key properties of CID 87413702?
CID 87413702 has a molecular weight of 977.45 g/mol, XLogP of -0.07, 26 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87413702 is sourced from PubChem (CID 87413702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).