9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine

C21H32N7O4PS — CID 59045419

IUPAC9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine
SMILES[3H]OCC1OC(n2c(SCCCC=C)nc3c(NC)ncnc32)CC1OP(OCC[N+]#[C-])N(C)C
InChIInChI=1S/C21H32N7O4PS/c1-6-7-8-11-34-21-26-18-19(23-3)24-14-25-20(18)28(21)17-12-15(16(13-29)31-17)32-33(27(4)5)30-10-9-22-2/h6,14-17,29H,1,7-13H2,3-5H3,(H,23,24,25)/i29T
InChIKeyFAPGSEKMROUECP-FZOYFJBJSA-N
MW511.58 g/mol
LogP3.32
Rot. Bonds15

About 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine

9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine (PubChem CID 59045419) has the molecular formula C21H32N7O4PS and a molecular weight of 511.58 g/mol. Its IUPAC name is 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine
PubChem CID59045419
Molecular FormulaC21H32N7O4PS
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine
SMILES[3H]OCC1OC(n2c(SCCCC=C)nc3c(NC)ncnc32)CC1OP(OCC[N+]#[C-])N(C)C
InChIInChI=1S/C21H32N7O4PS/c1-6-7-8-11-34-21-26-18-19(23-3)24-14-25-20(18)28(21)17-12-15(16(13-29)31-17)32-33(27(4)5)30-10-9-22-2/h6,14-17,29H,1,7-13H2,3-5H3,(H,23,24,25)/i29T
InChIKeyFAPGSEKMROUECP-FZOYFJBJSA-N
XLogP3.32
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 169020901
N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 58312284
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 89283247
(N-methyl-4-phenyldiazenylanilino)methyl N-[[4-[(Z)-1-(dimethylamino)ethylideneamino]-1-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]methyl]carbamate
CID 59882409
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 154619250
N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808439
N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
CID 15375546
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 101131138
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile
CID 171320706

Frequently Asked Questions

What is the IUPAC name of 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine?
The IUPAC name of 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine (CID 59045419) is 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine.
What is the SMILES notation for 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine?
The canonical SMILES for 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine is [3H]OCC1OC(n2c(SCCCC=C)nc3c(NC)ncnc32)CC1OP(OCC[N+]#[C-])N(C)C.
What is the InChIKey of 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine?
The InChIKey is FAPGSEKMROUECP-FZOYFJBJSA-N. The full InChI is InChI=1S/C21H32N7O4PS/c1-6-7-8-11-34-21-26-18-19(23-3)24-14-25-20(18)28(21)17-12-15(16(13-29)31-17)32-33(27(4)5)30-10-9-22-2/h6,14-17,29H,1,7-13H2,3-5H3,(H,23,24,25)/i29T.
What are the key properties of 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine?
9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine has a molecular weight of 511.58 g/mol, XLogP of 3.32, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[dimethylamino(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]-N-methyl-8-pent-4-enylsulfanylpurin-6-amine is sourced from PubChem (CID 59045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).