CID 54227903

C18H33B2NO13P2 — CID 54227903

IUPAC—
SMILES[B]C1CC(O)C(CCOP(=O)(O)OC2CC([B])OC2CCOP(=O)(O)OCCCCC(N)C(=O)O)O1
InChIInChI=1S/C18H33B2NO13P2/c19-16-9-12(22)13(32-16)4-7-31-36(27,28)34-15-10-17(20)33-14(15)5-8-30-35(25,26)29-6-2-1-3-11(21)18(23)24/h11-17,22H,1-10,21H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPICOTRGMMVICPX-UHFFFAOYSA-N
MW555.03 g/mol
LogP-0.09
Rot. Bonds17

About CID 54227903

CID 54227903 (PubChem CID 54227903) has the molecular formula C18H33B2NO13P2 and a molecular weight of 555.03 g/mol.

Molecular Properties

Compound NameCID 54227903
PubChem CID54227903
Molecular FormulaC18H33B2NO13P2
Molecular Weight555.03 g/mol
Exact Mass555.16
IUPAC Name—
SMILES[B]C1CC(O)C(CCOP(=O)(O)OC2CC([B])OC2CCOP(=O)(O)OCCCCC(N)C(=O)O)O1
InChIInChI=1S/C18H33B2NO13P2/c19-16-9-12(22)13(32-16)4-7-31-36(27,28)34-15-10-17(20)33-14(15)5-8-30-35(25,26)29-6-2-1-3-11(21)18(23)24/h11-17,22H,1-10,21H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPICOTRGMMVICPX-UHFFFAOYSA-N
XLogP-0.09
TPSA213.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
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[(2R,3S,5R)-2-[[6-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of CID 54227903?
The IUPAC name of CID 54227903 (CID 54227903) is not available.
What is the SMILES notation for CID 54227903?
The canonical SMILES for CID 54227903 is [B]C1CC(O)C(CCOP(=O)(O)OC2CC([B])OC2CCOP(=O)(O)OCCCCC(N)C(=O)O)O1.
What is the InChIKey of CID 54227903?
The InChIKey is PICOTRGMMVICPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33B2NO13P2/c19-16-9-12(22)13(32-16)4-7-31-36(27,28)34-15-10-17(20)33-14(15)5-8-30-35(25,26)29-6-2-1-3-11(21)18(23)24/h11-17,22H,1-10,21H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of CID 54227903?
CID 54227903 has a molecular weight of 555.03 g/mol, XLogP of -0.09, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54227903 is sourced from PubChem (CID 54227903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).