6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate

C47H60N5O10P — CID 158324747

IUPAC6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate
SMILES[2H]CC1OC(n2cc(C#CCNC(=O)CCC(=O)NCCCCCCOC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)CC1OP(OCC[N+]#[C-])C(C(C)C)C(C)C
InChIInChI=1S/C47H60N5O10P/c1-31(2)44(32(3)4)63(60-27-25-48-6)62-40-28-43(61-33(40)5)52-29-34(45(55)51-46(52)56)16-15-24-50-42(54)22-21-41(53)49-23-13-7-8-14-26-58-47(57)59-30-39-37-19-11-9-17-35(37)36-18-10-12-20-38(36)39/h9-12,17-20,29,31-33,39-40,43-44H,7-8,13-14,21-28,30H2,1-5H3,(H,49,53)(H,50,54)(H,51,55,56)/i5D
InChIKeyFRLCXNLGSQHFJD-UICOGKGYSA-N
MW887.00 g/mol
LogP7.05
Rot. Bonds23

About 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate

6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate (PubChem CID 158324747) has the molecular formula C47H60N5O10P and a molecular weight of 887.00 g/mol. Its IUPAC name is 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate.

Molecular Properties

Compound Name6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate
PubChem CID158324747
Molecular FormulaC47H60N5O10P
Molecular Weight887.00 g/mol
Exact Mass886.41
IUPAC Name6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate
SMILES[2H]CC1OC(n2cc(C#CCNC(=O)CCC(=O)NCCCCCCOC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)CC1OP(OCC[N+]#[C-])C(C(C)C)C(C)C
InChIInChI=1S/C47H60N5O10P/c1-31(2)44(32(3)4)63(60-27-25-48-6)62-40-28-43(61-33(40)5)52-29-34(45(55)51-46(52)56)16-15-24-50-42(54)22-21-41(53)49-23-13-7-8-14-26-58-47(57)59-30-39-37-19-11-9-17-35(37)36-18-10-12-20-38(36)39/h9-12,17-20,29,31-33,39-40,43-44H,7-8,13-14,21-28,30H2,1-5H3,(H,49,53)(H,50,54)(H,51,55,56)/i5D
InChIKeyFRLCXNLGSQHFJD-UICOGKGYSA-N
XLogP7.05
TPSA180.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.00
LogP ≤ 57.05
H-Bond Donors ≤ 53
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate
CID 159398588
N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide
CID 23405130
2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
CID 158431801
[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174339084
N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide
CID 157081714
N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide
CID 59386160
[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10557016
5-(3-aminoprop-1-ynyl)-1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide;4-methylpentanoic acid;hydroiodide
CID 158517024
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
CID 59386130
N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide;(2S)-N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide;N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
CID 159458289
methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 78319233

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate?
The IUPAC name of 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate (CID 158324747) is 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate.
What is the SMILES notation for 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate?
The canonical SMILES for 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate is [2H]CC1OC(n2cc(C#CCNC(=O)CCC(=O)NCCCCCCOC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)CC1OP(OCC[N+]#[C-])C(C(C)C)C(C)C.
What is the InChIKey of 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate?
The InChIKey is FRLCXNLGSQHFJD-UICOGKGYSA-N. The full InChI is InChI=1S/C47H60N5O10P/c1-31(2)44(32(3)4)63(60-27-25-48-6)62-40-28-43(61-33(40)5)52-29-34(45(55)51-46(52)56)16-15-24-50-42(54)22-21-41(53)49-23-13-7-8-14-26-58-47(57)59-30-39-37-19-11-9-17-35(37)36-18-10-12-20-38(36)39/h9-12,17-20,29,31-33,39-40,43-44H,7-8,13-14,21-28,30H2,1-5H3,(H,49,53)(H,50,54)(H,51,55,56)/i5D.
What are the key properties of 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate?
6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate has a molecular weight of 887.00 g/mol, XLogP of 7.05, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate is sourced from PubChem (CID 158324747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).