propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate

C19H28N5O8P — CID 118391660

IUPACpropan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP1(=O)OCOC2[C@@H](CO1)O[C@@H](n1ccc3c(N)ncnc31)[C@@]2(C)O
InChIInChI=1S/C19H28N5O8P/c1-10(2)31-17(25)11(3)23-33(27)29-7-13-14(28-9-30-33)19(4,26)18(32-13)24-6-5-12-15(20)21-8-22-16(12)24/h5-6,8,10-11,13-14,18,26H,7,9H2,1-4H3,(H,23,27)(H2,20,21,22)/t11-,13+,14?,18+,19-,33?/m0/s1
InChIKeyKQBIMOVSAXHEKP-KYJSRAIZSA-N
MW485.43 g/mol
LogP1.09
Rot. Bonds5

About propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate

propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate (PubChem CID 118391660) has the molecular formula C19H28N5O8P and a molecular weight of 485.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
PubChem CID118391660
Molecular FormulaC19H28N5O8P
Molecular Weight485.43 g/mol
Exact Mass485.17
IUPAC Namepropan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP1(=O)OCOC2[C@@H](CO1)O[C@@H](n1ccc3c(N)ncnc31)[C@@]2(C)O
InChIInChI=1S/C19H28N5O8P/c1-10(2)31-17(25)11(3)23-33(27)29-7-13-14(28-9-30-33)19(4,26)18(32-13)24-6-5-12-15(20)21-8-22-16(12)24/h5-6,8,10-11,13-14,18,26H,7,9H2,1-4H3,(H,23,27)(H2,20,21,22)/t11-,13+,14?,18+,19-,33?/m0/s1
InChIKeyKQBIMOVSAXHEKP-KYJSRAIZSA-N
XLogP1.09
TPSA169.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
CID 118391709
propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 118311532
propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 159601962
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 89101634
propan-2-yl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 75604710
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-hydroxypropyl)-3-methyloxolane-3,4-diol
CID 71487534
[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 130468923
propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 139294653
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59645177
propan-2-yl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
CID 123855042

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate (CID 118391660) is propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP1(=O)OCOC2[C@@H](CO1)O[C@@H](n1ccc3c(N)ncnc31)[C@@]2(C)O.
What is the InChIKey of propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
The InChIKey is KQBIMOVSAXHEKP-KYJSRAIZSA-N. The full InChI is InChI=1S/C19H28N5O8P/c1-10(2)31-17(25)11(3)23-33(27)29-7-13-14(28-9-30-33)19(4,26)18(32-13)24-6-5-12-15(20)21-8-22-16(12)24/h5-6,8,10-11,13-14,18,26H,7,9H2,1-4H3,(H,23,27)(H2,20,21,22)/t11-,13+,14?,18+,19-,33?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?
propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate has a molecular weight of 485.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(6aR,8R,9S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-hydroxy-9-methyl-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate is sourced from PubChem (CID 118391660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).