11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol

C19H27N4O7P — CID 123376325

IUPAC11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol
SMILESCCC(CC)(OP1(=O)OC1(O)CC)C1c2nc3c(C)ncnc3n2C2OC1C(O)C2O
InChIInChI=1S/C19H27N4O7P/c1-5-18(6-2,29-31(27)19(26,7-3)30-31)10-14-12(24)13(25)17(28-14)23-15(10)22-11-9(4)20-8-21-16(11)23/h8,10,12-14,17,24-26H,5-7H2,1-4H3
InChIKeyFNAFJUQHUKSCRV-UHFFFAOYSA-N
MW454.42 g/mol
LogP1.71
Rot. Bonds6

About 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol

11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol (PubChem CID 123376325) has the molecular formula C19H27N4O7P and a molecular weight of 454.42 g/mol. Its IUPAC name is 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol.

Molecular Properties

Compound Name11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol
PubChem CID123376325
Molecular FormulaC19H27N4O7P
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol
SMILESCCC(CC)(OP1(=O)OC1(O)CC)C1c2nc3c(C)ncnc3n2C2OC1C(O)C2O
InChIInChI=1S/C19H27N4O7P/c1-5-18(6-2,29-31(27)19(26,7-3)30-31)10-14-12(24)13(25)17(28-14)23-15(10)22-11-9(4)20-8-21-16(11)23/h8,10,12-14,17,24-26H,5-7H2,1-4H3
InChIKeyFNAFJUQHUKSCRV-UHFFFAOYSA-N
XLogP1.71
TPSA152.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol with MolForge

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Related Compounds

3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 126658567
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
2-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
CID 121463086
(2R,5R)-2-(6,8-dimethylpurin-9-yl)-4,5-diethyloxolan-3-ol
CID 59892718
(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol
CID 59892763
2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 158026657
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
CID 69219762
CID 101069459
CID 101069459
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol?
The IUPAC name of 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol (CID 123376325) is 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol.
What is the SMILES notation for 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol?
The canonical SMILES for 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol is CCC(CC)(OP1(=O)OC1(O)CC)C1c2nc3c(C)ncnc3n2C2OC1C(O)C2O.
What is the InChIKey of 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol?
The InChIKey is FNAFJUQHUKSCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N4O7P/c1-5-18(6-2,29-31(27)19(26,7-3)30-31)10-14-12(24)13(25)17(28-14)23-15(10)22-11-9(4)20-8-21-16(11)23/h8,10,12-14,17,24-26H,5-7H2,1-4H3.
What are the key properties of 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol?
11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol has a molecular weight of 454.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol is sourced from PubChem (CID 123376325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).