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

C61H90IN11O19 — CID 159287455

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;(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
SMILESC#CCCCCO.C#CCCCCOC(=O)CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC(=O)OCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c2ncnc(N)c12.Nc1ncnc2c1c(I)cn2[C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C24H33N5O7.C13H21NO4.C11H13IN4O3.C7H13NO4.C6H10O/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;1-5-6-7-8-9-17-11(15)10-14-12(16)18-13(2,3)4;12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11;1-7(2,3)12-6(11)8-4-5(9)10;1-2-3-4-5-6-7/h12,14,16-18,30-31H,4-5,7,9-11,13H2,1-3H3,(H,26,33)(H2,25,27,28);1H,6-10H2,2-4H3,(H,14,16);2,4,6-8,17-18H,1,3H2,(H2,13,14,15);4H2,1-3H3,(H,8,11)(H,9,10);1,7H,3-6H2/t16-,17-,18-;;6-,7-,8-;;/m1.1../s1
InChIKeyKZROOZDOIJKEAY-GSLNHMMSSA-N
MW1408.35 g/mol
LogP4.74
Rot. Bonds21

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;(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

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 (PubChem CID 159287455) has the molecular formula C61H90IN11O19 and a molecular weight of 1408.35 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;(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.

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;(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
PubChem CID159287455
Molecular FormulaC61H90IN11O19
Molecular Weight1408.35 g/mol
Exact Mass1407.55
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;(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
SMILESC#CCCCCO.C#CCCCCOC(=O)CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC(=O)OCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c2ncnc(N)c12.Nc1ncnc2c1c(I)cn2[C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C24H33N5O7.C13H21NO4.C11H13IN4O3.C7H13NO4.C6H10O/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;1-5-6-7-8-9-17-11(15)10-14-12(16)18-13(2,3)4;12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11;1-7(2,3)12-6(11)8-4-5(9)10;1-2-3-4-5-6-7/h12,14,16-18,30-31H,4-5,7,9-11,13H2,1-3H3,(H,26,33)(H2,25,27,28);1H,6-10H2,2-4H3,(H,14,16);2,4,6-8,17-18H,1,3H2,(H2,13,14,15);4H2,1-3H3,(H,8,11)(H,9,10);1,7H,3-6H2/t16-,17-,18-;;6-,7-,8-;;/m1.1../s1
InChIKeyKZROOZDOIJKEAY-GSLNHMMSSA-N
XLogP4.74
TPSA437.96 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.35
LogP ≤ 54.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

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
CID 59336656
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
(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
7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118490884
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
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
2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
CID 159791045
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
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

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;(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?
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;(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) 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;(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.
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;(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?
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;(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 is C#CCCCCO.C#CCCCCOC(=O)CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC(=O)OCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c2ncnc(N)c12.Nc1ncnc2c1c(I)cn2[C@H]1C[C@@H](O)[C@@H](CO)O1.
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;(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?
The InChIKey is KZROOZDOIJKEAY-GSLNHMMSSA-N. The full InChI is InChI=1S/C24H33N5O7.C13H21NO4.C11H13IN4O3.C7H13NO4.C6H10O/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;1-5-6-7-8-9-17-11(15)10-14-12(16)18-13(2,3)4;12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11;1-7(2,3)12-6(11)8-4-5(9)10;1-2-3-4-5-6-7/h12,14,16-18,30-31H,4-5,7,9-11,13H2,1-3H3,(H,26,33)(H2,25,27,28);1H,6-10H2,2-4H3,(H,14,16);2,4,6-8,17-18H,1,3H2,(H2,13,14,15);4H2,1-3H3,(H,8,11)(H,9,10);1,7H,3-6H2/t16-,17-,18-;;6-,7-,8-;;/m1.1../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;(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?
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 has a molecular weight of 1408.35 g/mol, XLogP of 4.74, 21 rotatable bonds, 11 hydrogen bond donors, and 26 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;(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 is sourced from PubChem (CID 159287455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).