acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate

C22H31N5O5 — CID 158167602

IUPACacetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O.CC[C@H]1O[C@@H](n2cc(C#CCN)c3c(N)ncnc32)C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C20H27N5O3.C2H4O2/c1-5-13-14(28-19(26)20(2,3)4)9-15(27-13)25-10-12(7-6-8-21)16-17(22)23-11-24-18(16)25;1-2(3)4/h10-11,13-15H,5,8-9,21H2,1-4H3,(H2,22,23,24);1H3,(H,3,4)/t13-,14+,15-;/m1./s1
InChIKeyZUXFVDQVAKYOOF-USAYTKQKSA-N
MW445.52 g/mol
LogP2.07
Rot. Bonds3

About acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate

acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 158167602) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameacetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID158167602
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nameacetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O.CC[C@H]1O[C@@H](n2cc(C#CCN)c3c(N)ncnc32)C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C20H27N5O3.C2H4O2/c1-5-13-14(28-19(26)20(2,3)4)9-15(27-13)25-10-12(7-6-8-21)16-17(22)23-11-24-18(16)25;1-2(3)4/h10-11,13-15H,5,8-9,21H2,1-4H3,(H2,22,23,24);1H3,(H,3,4)/t13-,14+,15-;/m1./s1
InChIKeyZUXFVDQVAKYOOF-USAYTKQKSA-N
XLogP2.07
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

4-[(2R,3R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxybutan-2-one
CID 163622545
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 121333192
(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 10941041
5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 58021805
[[(3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 139342032
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
[(2R,3S,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 121333214
7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118490884
2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676103
6-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59336656

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate (CID 158167602) is acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate is CC(=O)O.CC[C@H]1O[C@@H](n2cc(C#CCN)c3c(N)ncnc32)C[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ZUXFVDQVAKYOOF-USAYTKQKSA-N. The full InChI is InChI=1S/C20H27N5O3.C2H4O2/c1-5-13-14(28-19(26)20(2,3)4)9-15(27-13)25-10-12(7-6-8-21)16-17(22)23-11-24-18(16)25;1-2(3)4/h10-11,13-15H,5,8-9,21H2,1-4H3,(H2,22,23,24);1H3,(H,3,4)/t13-,14+,15-;/m1./s1.
What are the key properties of acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate?
acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 445.52 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158167602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).