propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate

C19H27N6O7P — CID 136934066

IUPACpropan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
SMILESC=C1[C@@H]2COP(=O)(N[C@@H](C)C(=O)OC(C)C)OCOC2C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C19H27N6O7P/c1-9(2)32-18(27)11(4)24-33(28)30-6-12-10(3)13(5-14(12)29-8-31-33)25-7-21-15-16(25)22-19(20)23-17(15)26/h7,9,11-14H,3,5-6,8H2,1-2,4H3,(H,24,28)(H3,20,22,23,26)/t11-,12-,13-,14?,33?/m0/s1
InChIKeyODJHKUINIDAORQ-ALQGVQTHSA-N
MW482.43 g/mol
LogP1.25
Rot. Bonds5

About propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate

propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate (PubChem CID 136934066) has the molecular formula C19H27N6O7P and a molecular weight of 482.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
PubChem CID136934066
Molecular FormulaC19H27N6O7P
Molecular Weight482.43 g/mol
Exact Mass482.17
IUPAC Namepropan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
SMILESC=C1[C@@H]2COP(=O)(N[C@@H](C)C(=O)OC(C)C)OCOC2C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C19H27N6O7P/c1-9(2)32-18(27)11(4)24-33(28)30-6-12-10(3)13(5-14(12)29-8-31-33)25-7-21-15-16(25)22-19(20)23-17(15)26/h7,9,11-14H,3,5-6,8H2,1-2,4H3,(H,24,28)(H3,20,22,23,26)/t11-,12-,13-,14?,33?/m0/s1
InChIKeyODJHKUINIDAORQ-ALQGVQTHSA-N
XLogP1.25
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate with MolForge

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Related Compounds

2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
CID 174032595
2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 166570883
propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 145178837
propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159816146
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium
CID 136784290
2-amino-9-[(1R,6S,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961756
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
[(1R,3S,5S)-5-(2-amino-3-methylbutanoyl)oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclopentyl]methyl 2-amino-3-methylbutanoate
CID 135923084

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate (CID 136934066) is propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate is C=C1[C@@H]2COP(=O)(N[C@@H](C)C(=O)OC(C)C)OCOC2C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
The InChIKey is ODJHKUINIDAORQ-ALQGVQTHSA-N. The full InChI is InChI=1S/C19H27N6O7P/c1-9(2)32-18(27)11(4)24-33(28)30-6-12-10(3)13(5-14(12)29-8-31-33)25-7-21-15-16(25)22-19(20)23-17(15)26/h7,9,11-14H,3,5-6,8H2,1-2,4H3,(H,24,28)(H3,20,22,23,26)/t11-,12-,13-,14?,33?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate has a molecular weight of 482.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(6aR,8S)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-methylidene-4-oxo-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate is sourced from PubChem (CID 136934066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).