N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane

C22H31N4O7PS — CID 161251353

IUPACN-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane
SMILESS.[2H]CC1OC(n2ccc(NC(C)=O)nc2=O)C(OC)C1O[P@]1OC[C@@H]2Cc3ccccc3N21.[3H]OC
InChIInChI=1S/C21H25N4O6P.CH4O.H2S/c1-12-18(31-32-25-15(11-29-32)10-14-6-4-5-7-16(14)25)19(28-3)20(30-12)24-9-8-17(22-13(2)26)23-21(24)27;1-2;/h4-9,12,15,18-20H,10-11H2,1-3H3,(H,22,23,26,27);2H,1H3;1H2/t12?,15-,18?,19?,20?,32-;;/m0../s1/i1D;2T;
InChIKeyVBHWGXNGYIWZBP-KAXGKRIHSA-N
MW529.57 g/mol
LogP1.93
Rot. Bonds6

About N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane

N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane (PubChem CID 161251353) has the molecular formula C22H31N4O7PS and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane.

Molecular Properties

Compound NameN-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane
PubChem CID161251353
Molecular FormulaC22H31N4O7PS
Molecular Weight529.57 g/mol
Exact Mass529.18
IUPAC NameN-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane
SMILESS.[2H]CC1OC(n2ccc(NC(C)=O)nc2=O)C(OC)C1O[P@]1OC[C@@H]2Cc3ccccc3N21.[3H]OC
InChIInChI=1S/C21H25N4O6P.CH4O.H2S/c1-12-18(31-32-25-15(11-29-32)10-14-6-4-5-7-16(14)25)19(28-3)20(30-12)24-9-8-17(22-13(2)26)23-21(24)27;1-2;/h4-9,12,15,18-20H,10-11H2,1-3H3,(H,22,23,26,27);2H,1H3;1H2/t12?,15-,18?,19?,20?,32-;;/m0../s1/i1D;2T;
InChIKeyVBHWGXNGYIWZBP-KAXGKRIHSA-N
XLogP1.93
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane with MolForge

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Related Compounds

N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
O-[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(1-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
CID 88615184
S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
CID 76815617
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
CID 174082385
N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 174181370
N-[1-[2-[ethyl(diphenyl)silyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 58813312
N-[1-[(6aR,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]acetamide
CID 90196559
N-[1-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]acetamide
CID 59253651

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane?
The IUPAC name of N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane (CID 161251353) is N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane.
What is the SMILES notation for N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane?
The canonical SMILES for N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane is S.[2H]CC1OC(n2ccc(NC(C)=O)nc2=O)C(OC)C1O[P@]1OC[C@@H]2Cc3ccccc3N21.[3H]OC.
What is the InChIKey of N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane?
The InChIKey is VBHWGXNGYIWZBP-KAXGKRIHSA-N. The full InChI is InChI=1S/C21H25N4O6P.CH4O.H2S/c1-12-18(31-32-25-15(11-29-32)10-14-6-4-5-7-16(14)25)19(28-3)20(30-12)24-9-8-17(22-13(2)26)23-21(24)27;1-2;/h4-9,12,15,18-20H,10-11H2,1-3H3,(H,22,23,26,27);2H,1H3;1H2/t12?,15-,18?,19?,20?,32-;;/m0../s1/i1D;2T;.
What are the key properties of N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane?
N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane has a molecular weight of 529.57 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane is sourced from PubChem (CID 161251353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).