N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C21H39N3O7P2 — CID 140773079

IUPACN-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@H]1O[C@@H]([3H])C[C@@H]1O[P@]1(=O)N[C@@H]([C@H]2O[C@@H]([3H])C[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCO1
InChIInChI=1S/C21H39N3O7P2/c1-15(2)24(16(3)4)32(28-14-10-22-6)30-20-9-12-27-21(20)18-7-13-29-33(25,23-18)31-19-8-11-26-17(19)5/h15-21H,7-14H2,1-5H3,(H,23,25)/t17-,18-,19+,20+,21-,32?,33+/m1/s1/i5D,11T,12T/t11-,12-,17+,18+,19-,20-,21+,32?,33-/m0
InChIKeyKTWLAIKBKRRTOR-QYYSEBPHSA-N
MW512.53 g/mol
LogP4.12
Rot. Bonds12

About N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 140773079) has the molecular formula C21H39N3O7P2 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID140773079
Molecular FormulaC21H39N3O7P2
Molecular Weight512.53 g/mol
Exact Mass512.25
IUPAC NameN-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@H]1O[C@@H]([3H])C[C@@H]1O[P@]1(=O)N[C@@H]([C@H]2O[C@@H]([3H])C[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCO1
InChIInChI=1S/C21H39N3O7P2/c1-15(2)24(16(3)4)32(28-14-10-22-6)30-20-9-12-27-21(20)18-7-13-29-33(25,23-18)31-19-8-11-26-17(19)5/h15-21H,7-14H2,1-5H3,(H,23,25)/t17-,18-,19+,20+,21-,32?,33+/m1/s1/i5D,11T,12T/t11-,12-,17+,18+,19-,20-,21+,32?,33-/m0
InChIKeyKTWLAIKBKRRTOR-QYYSEBPHSA-N
XLogP4.12
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.12
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': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
N-[[(1R,3S,4S,6S,7R)-1-(deuteriomethyl)-6-methyl-3-tritio-2-oxa-5-thiabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140608131
[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite
CID 160962088
CID 59628392
CID 59628392
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
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
N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 165069612
1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
CID 58919153
1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione
CID 159880591
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
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 140773079) is N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is [2H]C[C@H]1O[C@@H]([3H])C[C@@H]1O[P@]1(=O)N[C@@H]([C@H]2O[C@@H]([3H])C[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCO1.
What is the InChIKey of N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is KTWLAIKBKRRTOR-QYYSEBPHSA-N. The full InChI is InChI=1S/C21H39N3O7P2/c1-15(2)24(16(3)4)32(28-14-10-22-6)30-20-9-12-27-21(20)18-7-13-29-33(25,23-18)31-19-8-11-26-17(19)5/h15-21H,7-14H2,1-5H3,(H,23,25)/t17-,18-,19+,20+,21-,32?,33+/m1/s1/i5D,11T,12T/t11-,12-,17+,18+,19-,20-,21+,32?,33-/m0.
What are the key properties of N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 512.53 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 140773079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).