[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid

C27H34N9O8P — CID 166913022

IUPAC[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid
SMILESC#CCCC1(CC(=O)NCC#Cc2nc(N)c3ncn(C4OC(COP(=O)(O)N5CCOCC5)C5OC(C)(C)OC54)c3n2)N=N1
InChIInChI=1S/C27H34N9O8P/c1-4-5-8-27(33-34-27)14-19(37)29-9-6-7-18-31-23(28)20-24(32-18)36(16-30-20)25-22-21(43-26(2,3)44-22)17(42-25)15-41-45(38,39)35-10-12-40-13-11-35/h1,16-17,21-22,25H,5,8-15H2,2-3H3,(H,29,37)(H,38,39)(H2,28,31,32)
InChIKeyVIMMJSSYVQOYOQ-UHFFFAOYSA-N
MW643.60 g/mol
LogP0.71
Rot. Bonds10

About [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid

[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid (PubChem CID 166913022) has the molecular formula C27H34N9O8P and a molecular weight of 643.60 g/mol. Its IUPAC name is [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid.

Molecular Properties

Compound Name[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid
PubChem CID166913022
Molecular FormulaC27H34N9O8P
Molecular Weight643.60 g/mol
Exact Mass643.23
IUPAC Name[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid
SMILESC#CCCC1(CC(=O)NCC#Cc2nc(N)c3ncn(C4OC(COP(=O)(O)N5CCOCC5)C5OC(C)(C)OC54)c3n2)N=N1
InChIInChI=1S/C27H34N9O8P/c1-4-5-8-27(33-34-27)14-19(37)29-9-6-7-18-31-23(28)20-24(32-18)36(16-30-20)25-22-21(43-26(2,3)44-22)17(42-25)15-41-45(38,39)35-10-12-40-13-11-35/h1,16-17,21-22,25H,5,8-15H2,2-3H3,(H,29,37)(H,38,39)(H2,28,31,32)
InChIKeyVIMMJSSYVQOYOQ-UHFFFAOYSA-N
XLogP0.71
TPSA210.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.60
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 23656772
N-[3-[9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 168832111
[[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 174081746
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hex-1-ynylpurin-6-amine
CID 14999730
[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 126569791
[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11192200
[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 162510775
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 137108384
9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
CID 58178622
disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10206962
[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(6S)-1,2,3,4,6,7-hexahydroxy-5-methylheptyl] hydrogen phosphate
CID 155096086

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid?
The IUPAC name of [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid (CID 166913022) is [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid.
What is the SMILES notation for [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid?
The canonical SMILES for [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid is C#CCCC1(CC(=O)NCC#Cc2nc(N)c3ncn(C4OC(COP(=O)(O)N5CCOCC5)C5OC(C)(C)OC54)c3n2)N=N1.
What is the InChIKey of [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid?
The InChIKey is VIMMJSSYVQOYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N9O8P/c1-4-5-8-27(33-34-27)14-19(37)29-9-6-7-18-31-23(28)20-24(32-18)36(16-30-20)25-22-21(43-26(2,3)44-22)17(42-25)15-41-45(38,39)35-10-12-40-13-11-35/h1,16-17,21-22,25H,5,8-15H2,2-3H3,(H,29,37)(H,38,39)(H2,28,31,32).
What are the key properties of [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid?
[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid has a molecular weight of 643.60 g/mol, XLogP of 0.71, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid is sourced from PubChem (CID 166913022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).