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

C24H33N5O7 — CID 59336656

IUPAC6-[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
SMILESCC(C)(C)OC(=O)NCC(=O)OCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c2ncnc(N)c12
InChIInChI=1S/C24H33N5O7/c1-24(2,3)36-23(33)26-11-19(32)34-9-7-5-4-6-8-15-12-29(18-10-16(31)17(13-30)35-18)22-20(15)21(25)27-14-28-22/h12,14,16-18,30-31H,4-5,7,9-11,13H2,1-3H3,(H,26,33)(H2,25,27,28)/t16-,17-,18-/m1/s1
InChIKeyNZSMNPZNNXJROJ-KZNAEPCWSA-N
MW503.56 g/mol
LogP1.24
Rot. Bonds8

About 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

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 (PubChem CID 59336656) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID59336656
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name6-[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
SMILESCC(C)(C)OC(=O)NCC(=O)OCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c2ncnc(N)c12
InChIInChI=1S/C24H33N5O7/c1-24(2,3)36-23(33)26-11-19(32)34-9-7-5-4-6-8-15-12-29(18-10-16(31)17(13-30)35-18)22-20(15)21(25)27-14-28-22/h12,14,16-18,30-31H,4-5,7,9-11,13H2,1-3H3,(H,26,33)(H2,25,27,28)/t16-,17-,18-/m1/s1
InChIKeyNZSMNPZNNXJROJ-KZNAEPCWSA-N
XLogP1.24
TPSA171.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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;(2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;hex-5-yn-1-ol;hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159287455
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 174025362
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
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
tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
CID 59336550
(2R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-ol;(2R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;6-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-1,1,1-trifluorohex-5-yn-2-one;(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-iodo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol;methane;1,1,1-trifluorohex-5-yn-2-one
CID 158219724
[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102084650
6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile
CID 71698748
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(=O)OCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c2ncnc(N)c12.
What is the InChIKey of 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?
The InChIKey is NZSMNPZNNXJROJ-KZNAEPCWSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-24(2,3)36-23(33)26-11-19(32)34-9-7-5-4-6-8-15-12-29(18-10-16(31)17(13-30)35-18)22-20(15)21(25)27-14-28-22/h12,14,16-18,30-31H,4-5,7,9-11,13H2,1-3H3,(H,26,33)(H2,25,27,28)/t16-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 503.56 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59336656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).