[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C27H53N2O9P — CID 146268258

IUPAC[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(N2/C=C\C(O)NC(O)CCCCCCCCCCCCCCCCCC2)C(O)C1O
InChIInChI=1S/C27H53N2O9P/c30-23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-29(20-18-24(31)28-23)27-26(33)25(32)22(38-27)21-37-39(34,35)36/h18,20,22-28,30-33H,1-17,19,21H2,(H2,34,35,36)/b20-18-
InChIKeyNEWSZMUUFXCBMQ-ZZEZOPTASA-N
MW580.70 g/mol
LogP3.23
Rot. Bonds4

About [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 146268258) has the molecular formula C27H53N2O9P and a molecular weight of 580.70 g/mol. Its IUPAC name is [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID146268258
Molecular FormulaC27H53N2O9P
Molecular Weight580.70 g/mol
Exact Mass580.35
IUPAC Name[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(N2/C=C\C(O)NC(O)CCCCCCCCCCCCCCCCCC2)C(O)C1O
InChIInChI=1S/C27H53N2O9P/c30-23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-29(20-18-24(31)28-23)27-26(33)25(32)22(38-27)21-37-39(34,35)36/h18,20,22-28,30-33H,1-17,19,21H2,(H2,34,35,36)/b20-18-
InChIKeyNEWSZMUUFXCBMQ-ZZEZOPTASA-N
XLogP3.23
TPSA172.18 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 53.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-3,4-dihydroxy-5-(4-oxo-2,3-dihydropyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 177270685
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid
CID 163174268
[(2R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 149285475
[5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 130355910
[(2R,3S,4R,5R)-5-(3-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163142578
[3,4-dihydroxy-5-(4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 3274684
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 146268253
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
[3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 1350
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018

Frequently Asked Questions

What is the IUPAC name of [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 146268258) is [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1OC(N2/C=C\C(O)NC(O)CCCCCCCCCCCCCCCCCC2)C(O)C1O.
What is the InChIKey of [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NEWSZMUUFXCBMQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C27H53N2O9P/c30-23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-29(20-18-24(31)28-23)27-26(33)25(32)22(38-27)21-37-39(34,35)36/h18,20,22-28,30-33H,1-17,19,21H2,(H2,34,35,36)/b20-18-.
What are the key properties of [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 580.70 g/mol, XLogP of 3.23, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 146268258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).