CID 59077427

C18H30N6O7P — CID 59077427

IUPAC—
SMILESCCC(C)[CH]N(C)CCOP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C18H30N6O7P/c1-5-12(2)9-23(4)6-7-29-32(27,28)30-11-15-14(21-22-19)8-16(31-15)24-10-13(3)17(25)20-18(24)26/h9-10,12,14-16H,5-8,11H2,1-4H3,(H,27,28)(H,20,25,26)
InChIKeyMQMYBYUIIAAJLD-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.08
Rot. Bonds12

About CID 59077427

CID 59077427 (PubChem CID 59077427) has the molecular formula C18H30N6O7P and a molecular weight of 473.45 g/mol.

Molecular Properties

Compound NameCID 59077427
PubChem CID59077427
Molecular FormulaC18H30N6O7P
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name—
SMILESCCC(C)[CH]N(C)CCOP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C18H30N6O7P/c1-5-12(2)9-23(4)6-7-29-32(27,28)30-11-15-14(21-22-19)8-16(31-15)24-10-13(3)17(25)20-18(24)26/h9-10,12,14-16H,5-8,11H2,1-4H3,(H,27,28)(H,20,25,26)
InChIKeyMQMYBYUIIAAJLD-UHFFFAOYSA-N
XLogP2.08
TPSA171.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine
CID 70683080
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate
CID 10650509
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phenoxy)phosphoryl] hydrogen phosphate
CID 102003092
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate
CID 45268856
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate
CID 22883976

Frequently Asked Questions

What is the IUPAC name of CID 59077427?
The IUPAC name of CID 59077427 (CID 59077427) is not available.
What is the SMILES notation for CID 59077427?
The canonical SMILES for CID 59077427 is CCC(C)[CH]N(C)CCOP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].
What is the InChIKey of CID 59077427?
The InChIKey is MQMYBYUIIAAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O7P/c1-5-12(2)9-23(4)6-7-29-32(27,28)30-11-15-14(21-22-19)8-16(31-15)24-10-13(3)17(25)20-18(24)26/h9-10,12,14-16H,5-8,11H2,1-4H3,(H,27,28)(H,20,25,26).
What are the key properties of CID 59077427?
CID 59077427 has a molecular weight of 473.45 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59077427 is sourced from PubChem (CID 59077427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).