CID 160643613

C54H81BN12NaO15 — CID 160643613

IUPAC—
SMILESC.C.C1COCCN1.CC(=O)O.CC(=O)OOC(C)=O.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C=O)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CC(=O)N2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H30N6O3.C18H21N5O3.C4H9NO.C4H6O4.C2H3BO2.C2H4O2.2CH4.Na/c1-2-3-9-31-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-6-4-5-16(12-17)13-27-7-10-30-11-8-27;1-2-3-7-26-18-21-16(19)15-17(22-18)23(10-14(25)20-15)9-12-5-4-6-13(8-12)11-24;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;;;/h4-6,12H,2-3,7-11,13-15H2,1H3,(H,24,29)(H2,23,25,26);4-6,8,11H,2-3,7,9-10H2,1H3,(H,20,25)(H2,19,21,22);5H,1-4H2;1-2H3;1H3;1H3,(H,3,4);2*1H4;/q;;;;-1;;;;+1
InChIKeyKRHHVIWMBQGWBN-UHFFFAOYSA-N
MW1172.11 g/mol
LogP1.67
Rot. Bonds15

About CID 160643613

CID 160643613 (PubChem CID 160643613) has the molecular formula C54H81BN12NaO15 and a molecular weight of 1172.11 g/mol.

Molecular Properties

Compound NameCID 160643613
PubChem CID160643613
Molecular FormulaC54H81BN12NaO15
Molecular Weight1172.11 g/mol
Exact Mass1171.59
IUPAC Name—
SMILESC.C.C1COCCN1.CC(=O)O.CC(=O)OOC(C)=O.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C=O)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CC(=O)N2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H30N6O3.C18H21N5O3.C4H9NO.C4H6O4.C2H3BO2.C2H4O2.2CH4.Na/c1-2-3-9-31-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-6-4-5-16(12-17)13-27-7-10-30-11-8-27;1-2-3-7-26-18-21-16(19)15-17(22-18)23(10-14(25)20-15)9-12-5-4-6-13(8-12)11-24;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;;;/h4-6,12H,2-3,7-11,13-15H2,1H3,(H,24,29)(H2,23,25,26);4-6,8,11H,2-3,7,9-10H2,1H3,(H,20,25)(H2,19,21,22);5H,1-4H2;1-2H3;1H3;1H3,(H,3,4);2*1H4;/q;;;;-1;;;;+1
InChIKeyKRHHVIWMBQGWBN-UHFFFAOYSA-N
XLogP1.67
TPSA353.74 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.11
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 159396456
CID 159396456
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 158506418
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 59359802
4-amino-2-butoxy-8-[[3-(1-deuterio-1-pyrrolidin-1-ylethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[2,3,4,6-tetradeuterio-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 161102267
4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145420802
4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
CID 157091086
CID 157091086

Frequently Asked Questions

What is the IUPAC name of CID 160643613?
The IUPAC name of CID 160643613 (CID 160643613) is not available.
What is the SMILES notation for CID 160643613?
The canonical SMILES for CID 160643613 is C.C.C1COCCN1.CC(=O)O.CC(=O)OOC(C)=O.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C=O)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CC(=O)N2.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160643613?
The InChIKey is KRHHVIWMBQGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3.C18H21N5O3.C4H9NO.C4H6O4.C2H3BO2.C2H4O2.2CH4.Na/c1-2-3-9-31-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-6-4-5-16(12-17)13-27-7-10-30-11-8-27;1-2-3-7-26-18-21-16(19)15-17(22-18)23(10-14(25)20-15)9-12-5-4-6-13(8-12)11-24;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;;;/h4-6,12H,2-3,7-11,13-15H2,1H3,(H,24,29)(H2,23,25,26);4-6,8,11H,2-3,7,9-10H2,1H3,(H,20,25)(H2,19,21,22);5H,1-4H2;1-2H3;1H3;1H3,(H,3,4);2*1H4;/q;;;;-1;;;;+1.
What are the key properties of CID 160643613?
CID 160643613 has a molecular weight of 1172.11 g/mol, XLogP of 1.67, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160643613 is sourced from PubChem (CID 160643613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).