N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide

C67H78N18O14 — CID 153131153

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide
SMILESNc1nc(OCc2ccc(CNC(=O)CN3CCN4CCNC(=O)c5cccc(c5O)C(=O)NCCN(CCNC(=O)c5cccc(c5O)C3=O)CCN3CCNC(=O)c5cccc(c5O)C(=O)NCCN(CCNC(=O)c5cccc(c5O)C(=O)NCC3)CC4)cc2)c2[nH]cnc2n1
InChIInChI=1S/C67H78N18O14/c68-67-79-57-52(77-40-78-57)65(80-67)99-39-42-15-13-41(14-16-42)37-76-51(86)38-85-36-35-84-30-23-75-63(96)48-10-3-9-47(55(48)89)60(93)71-19-26-82(27-22-74-64(97)49-11-4-12-50(56(49)90)66(85)98)32-31-81-24-17-69-58(91)43-5-1-7-45(53(43)87)61(94)72-20-28-83(33-34-84)29-21-73-62(95)46-8-2-6-44(54(46)88)59(92)70-18-25-81/h1-16,40,87-90H,17-39H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)(H,73,95)(H,74,97)(H,75,96)(H,76,86)(H3,68,77,78,79,80)
InChIKeyVWTMCPOPIFICSN-UHFFFAOYSA-N
MW1359.47 g/mol
LogP-0.45
Rot. Bonds7

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide (PubChem CID 153131153) has the molecular formula C67H78N18O14 and a molecular weight of 1359.47 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide
PubChem CID153131153
Molecular FormulaC67H78N18O14
Molecular Weight1359.47 g/mol
Exact Mass1358.59
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide
SMILESNc1nc(OCc2ccc(CNC(=O)CN3CCN4CCNC(=O)c5cccc(c5O)C(=O)NCCN(CCNC(=O)c5cccc(c5O)C3=O)CCN3CCNC(=O)c5cccc(c5O)C(=O)NCCN(CCNC(=O)c5cccc(c5O)C(=O)NCC3)CC4)cc2)c2[nH]cnc2n1
InChIInChI=1S/C67H78N18O14/c68-67-79-57-52(77-40-78-57)65(80-67)99-39-42-15-13-41(14-16-42)37-76-51(86)38-85-36-35-84-30-23-75-63(96)48-10-3-9-47(55(48)89)60(93)71-19-26-82(27-22-74-64(97)49-11-4-12-50(56(49)90)66(85)98)32-31-81-24-17-69-58(91)43-5-1-7-45(53(43)87)61(94)72-20-28-83(33-34-84)29-21-73-62(95)46-8-2-6-44(54(46)88)59(92)70-18-25-81/h1-16,40,87-90H,17-39H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)(H,73,95)(H,74,97)(H,75,96)(H,76,86)(H3,68,77,78,79,80)
InChIKeyVWTMCPOPIFICSN-UHFFFAOYSA-N
XLogP-0.45
TPSA436.70 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.47
LogP ≤ 5-0.45
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide with MolForge

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Related Compounds

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
CID 126713585
N-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]acetamide
CID 71462400
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
CID 123949645
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108
6-[[4-(2-aminoethyl)phenyl]methoxy]-7H-purin-2-amine
CID 146985461
9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
CID 162534931
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
CID 142608815
6-[(3-chlorophenyl)methoxy]-7H-purin-2-amine
CID 5329518
N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
CID 71011405
4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88901767
N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide
CID 58445959

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide (CID 153131153) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide is Nc1nc(OCc2ccc(CNC(=O)CN3CCN4CCNC(=O)c5cccc(c5O)C(=O)NCCN(CCNC(=O)c5cccc(c5O)C3=O)CCN3CCNC(=O)c5cccc(c5O)C(=O)NCCN(CCNC(=O)c5cccc(c5O)C(=O)NCC3)CC4)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide?
The InChIKey is VWTMCPOPIFICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H78N18O14/c68-67-79-57-52(77-40-78-57)65(80-67)99-39-42-15-13-41(14-16-42)37-76-51(86)38-85-36-35-84-30-23-75-63(96)48-10-3-9-47(55(48)89)60(93)71-19-26-82(27-22-74-64(97)49-11-4-12-50(56(49)90)66(85)98)32-31-81-24-17-69-58(91)43-5-1-7-45(53(43)87)61(94)72-20-28-83(33-34-84)29-21-73-62(95)46-8-2-6-44(54(46)88)59(92)70-18-25-81/h1-16,40,87-90H,17-39H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)(H,73,95)(H,74,97)(H,75,96)(H,76,86)(H3,68,77,78,79,80).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide has a molecular weight of 1359.47 g/mol, XLogP of -0.45, 7 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide is sourced from PubChem (CID 153131153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).