6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane

C30H44N3O6P — CID 161385883

IUPAC6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C29H40N3O5P.CH4O/c1-18(2)32(19(3)4)38(34-14-11-30-6)37-25-17-26(35-20(25)5)23-16-27(33)36-29-22-10-8-13-31-12-7-9-21(28(22)31)15-24(23)29;1-2/h15-16,18-20,25-26H,7-14,17H2,1-5H3;2H,1H3/t20-,25?,26-,38?;/m1./s1/i5D;2T
InChIKeyVSILSPKOZLPEQO-UUQOXCHTSA-N
MW576.69 g/mol
LogP5.62
Rot. Bonds10

About 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane

6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane (PubChem CID 161385883) has the molecular formula C30H44N3O6P and a molecular weight of 576.69 g/mol. Its IUPAC name is 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane.

Molecular Properties

Compound Name6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane
PubChem CID161385883
Molecular FormulaC30H44N3O6P
Molecular Weight576.69 g/mol
Exact Mass576.31
IUPAC Name6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C29H40N3O5P.CH4O/c1-18(2)32(19(3)4)38(34-14-11-30-6)37-25-17-26(35-20(25)5)23-16-27(33)36-29-22-10-8-13-31-12-7-9-21(28(22)31)15-24(23)29;1-2/h15-16,18-20,25-26H,7-14,17H2,1-5H3;2H,1H3/t20-,25?,26-,38?;/m1./s1/i5D;2T
InChIKeyVSILSPKOZLPEQO-UUQOXCHTSA-N
XLogP5.62
TPSA88.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane with MolForge

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Related Compounds

6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 11792662
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
CID 161184904
N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711
methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
CID 11335545
1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
CID 159814600
6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 59200840
2-amino-N-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl]propanamide
CID 56930800
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
CID 11659051
6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 23725121
6-(1-phenylprop-1-enyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 72529510
bis(diaminomethylideneazanium);methanol;6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;4-[2-(4-sulfonatophenoxy)ethoxy]benzenesulfonate
CID 139146979

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane?
The IUPAC name of 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane (CID 161385883) is 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane.
What is the SMILES notation for 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane?
The canonical SMILES for 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane is [2H]C[C@H]1O[C@@H](c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane?
The InChIKey is VSILSPKOZLPEQO-UUQOXCHTSA-N. The full InChI is InChI=1S/C29H40N3O5P.CH4O/c1-18(2)32(19(3)4)38(34-14-11-30-6)37-25-17-26(35-20(25)5)23-16-27(33)36-29-22-10-8-13-31-12-7-9-21(28(22)31)15-24(23)29;1-2/h15-16,18-20,25-26H,7-14,17H2,1-5H3;2H,1H3/t20-,25?,26-,38?;/m1./s1/i5D;2T.
What are the key properties of 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane?
6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane has a molecular weight of 576.69 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane is sourced from PubChem (CID 161385883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).