[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C25H42N5O11PS2 — CID 59806218

IUPAC[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)NC(SSC(C)(C)C)C(=O)NCCCCCC(=O)NCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C25H42N5O11PS2/c1-16(31)28-23(43-44-25(2,3)4)22(35)27-10-7-5-6-8-19(33)26-11-13-29-20(34)9-12-30(24(29)36)21-14-17(32)18(41-21)15-40-42(37,38)39/h9,12,17-18,21,23,32H,5-8,10-11,13-15H2,1-4H3,(H,26,33)(H,27,35)(H,28,31)(H2,37,38,39)
InChIKeyDOPJBKOTJFEYEF-UHFFFAOYSA-N
MW683.74 g/mol
LogP0.20
Rot. Bonds17

About [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 59806218) has the molecular formula C25H42N5O11PS2 and a molecular weight of 683.74 g/mol. Its IUPAC name is [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID59806218
Molecular FormulaC25H42N5O11PS2
Molecular Weight683.74 g/mol
Exact Mass683.21
IUPAC Name[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)NC(SSC(C)(C)C)C(=O)NCCCCCC(=O)NCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C25H42N5O11PS2/c1-16(31)28-23(43-44-25(2,3)4)22(35)27-10-7-5-6-8-19(33)26-11-13-29-20(34)9-12-30(24(29)36)21-14-17(32)18(41-21)15-40-42(37,38)39/h9,12,17-18,21,23,32H,5-8,10-11,13-15H2,1-4H3,(H,26,33)(H,27,35)(H,28,31)(H2,37,38,39)
InChIKeyDOPJBKOTJFEYEF-UHFFFAOYSA-N
XLogP0.20
TPSA227.52 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)
CID 159932686
2-[[1-(cyclohexanecarbonylamino)-2-[[9-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-6-oxononyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;cyclohexylcyclohexane
CID 123655907
methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 58924753
3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide
CID 158702669
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 101254816
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione
CID 91201192
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
ditert-butyl 4-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-7-[6-[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-5-oxodecanedioate
CID 148735323
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146

Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 59806218) is [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(=O)NC(SSC(C)(C)C)C(=O)NCCCCCC(=O)NCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O.
What is the InChIKey of [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DOPJBKOTJFEYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N5O11PS2/c1-16(31)28-23(43-44-25(2,3)4)22(35)27-10-7-5-6-8-19(33)26-11-13-29-20(34)9-12-30(24(29)36)21-14-17(32)18(41-21)15-40-42(37,38)39/h9,12,17-18,21,23,32H,5-8,10-11,13-15H2,1-4H3,(H,26,33)(H,27,35)(H,28,31)(H2,37,38,39).
What are the key properties of [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 683.74 g/mol, XLogP of 0.20, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59806218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).