CID 174031339

C18H28BN2O15P3S4 — CID 174031339

IUPAC—
SMILES[B]SSCOCC#Cc1cn([C@H]2C[C@@H](OCSSC(C)(C)C)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H28BN2O15P3S4/c1-18(2,3)42-40-11-32-13-7-15(21-8-12(16(22)20-17(21)23)5-4-6-31-10-41-43-19)34-14(13)9-33-38(27,28)36-39(29,30)35-37(24,25)26/h8,13-15H,6-7,9-11H2,1-3H3,(H,27,28)(H,29,30)(H,20,22,23)(H2,24,25,26)/t13-,14?,15-/m1/s1
InChIKeyPZCKXMYWMGZECE-GIJJTGMTSA-N
MW744.42 g/mol
LogP2.48
Rot. Bonds16

About CID 174031339

CID 174031339 (PubChem CID 174031339) has the molecular formula C18H28BN2O15P3S4 and a molecular weight of 744.42 g/mol.

Molecular Properties

Compound NameCID 174031339
PubChem CID174031339
Molecular FormulaC18H28BN2O15P3S4
Molecular Weight744.42 g/mol
Exact Mass743.97
IUPAC Name—
SMILES[B]SSCOCC#Cc1cn([C@H]2C[C@@H](OCSSC(C)(C)C)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H28BN2O15P3S4/c1-18(2,3)42-40-11-32-13-7-15(21-8-12(16(22)20-17(21)23)5-4-6-31-10-41-43-19)34-14(13)9-33-38(27,28)36-39(29,30)35-37(24,25)26/h8,13-15H,6-7,9-11H2,1-3H3,(H,27,28)(H,29,30)(H,20,22,23)(H2,24,25,26)/t13-,14?,15-/m1/s1
InChIKeyPZCKXMYWMGZECE-GIJJTGMTSA-N
XLogP2.48
TPSA242.37 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.42
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914290
[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166508204
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118
4-[(tert-butyldisulfanyl)methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate
CID 161387047
[[(2R,3R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914273
[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174037896
[[(2R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166508239
[[(2R,5R)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147825496
[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137213364
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742

Frequently Asked Questions

What is the IUPAC name of CID 174031339?
The IUPAC name of CID 174031339 (CID 174031339) is not available.
What is the SMILES notation for CID 174031339?
The canonical SMILES for CID 174031339 is [B]SSCOCC#Cc1cn([C@H]2C[C@@H](OCSSC(C)(C)C)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of CID 174031339?
The InChIKey is PZCKXMYWMGZECE-GIJJTGMTSA-N. The full InChI is InChI=1S/C18H28BN2O15P3S4/c1-18(2,3)42-40-11-32-13-7-15(21-8-12(16(22)20-17(21)23)5-4-6-31-10-41-43-19)34-14(13)9-33-38(27,28)36-39(29,30)35-37(24,25)26/h8,13-15H,6-7,9-11H2,1-3H3,(H,27,28)(H,29,30)(H,20,22,23)(H2,24,25,26)/t13-,14?,15-/m1/s1.
What are the key properties of CID 174031339?
CID 174031339 has a molecular weight of 744.42 g/mol, XLogP of 2.48, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174031339 is sourced from PubChem (CID 174031339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).