CID 59630581

C18H27N4O14P- — CID 59630581

IUPAC—
SMILES[2H]CC(O)C(O)C1OC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1[NH]
InChIInChI=1S/C18H28N4O14P/c1-6(23)11(25)14-10(20)7(24)4-18(35-14,16(28)29)36-37(31,32)33-5-8-12(26)13(27)15(34-8)22-3-2-9(19)21-17(22)30/h2-3,6-8,10-15,20,23-27H,4-5H2,1H3,(H,28,29)(H,31,32)(H2,19,21,30)/p-1/i1D
InChIKeyJQCMHIMHKHKHKE-MICDWDOJSA-M
MW555.41 g/mol
LogP-4.73
Rot. Bonds10

About CID 59630581

CID 59630581 (PubChem CID 59630581) has the molecular formula C18H27N4O14P- and a molecular weight of 555.41 g/mol.

Molecular Properties

Compound NameCID 59630581
PubChem CID59630581
Molecular FormulaC18H27N4O14P-
Molecular Weight555.41 g/mol
Exact Mass555.13
IUPAC Name—
SMILES[2H]CC(O)C(O)C1OC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1[NH]
InChIInChI=1S/C18H28N4O14P/c1-6(23)11(25)14-10(20)7(24)4-18(35-14,16(28)29)36-37(31,32)33-5-8-12(26)13(27)15(34-8)22-3-2-9(19)21-17(22)30/h2-3,6-8,10-15,20,23-27H,4-5H2,1H3,(H,28,29)(H,31,32)(H2,19,21,30)/p-1/i1D
InChIKeyJQCMHIMHKHKHKE-MICDWDOJSA-M
XLogP-4.73
TPSA300.21 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 5-4.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate
CID 59002766
5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
CID 88997087
sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73325056
(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 46878557
(4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59163188
(4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 90873739
(2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 172879905
sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate
CID 162625041
(2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 59441417
(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 101185234
6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 162821717
(2R,4S,5R,6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxane-2-carboxylate
CID 70678952

Frequently Asked Questions

What is the IUPAC name of CID 59630581?
The IUPAC name of CID 59630581 (CID 59630581) is not available.
What is the SMILES notation for CID 59630581?
The canonical SMILES for CID 59630581 is [2H]CC(O)C(O)C1OC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1[NH].
What is the InChIKey of CID 59630581?
The InChIKey is JQCMHIMHKHKHKE-MICDWDOJSA-M. The full InChI is InChI=1S/C18H28N4O14P/c1-6(23)11(25)14-10(20)7(24)4-18(35-14,16(28)29)36-37(31,32)33-5-8-12(26)13(27)15(34-8)22-3-2-9(19)21-17(22)30/h2-3,6-8,10-15,20,23-27H,4-5H2,1H3,(H,28,29)(H,31,32)(H2,19,21,30)/p-1/i1D.
What are the key properties of CID 59630581?
CID 59630581 has a molecular weight of 555.41 g/mol, XLogP of -4.73, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59630581 is sourced from PubChem (CID 59630581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).