[(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide

C97H106N24O23 — CID 165107881

IUPAC[(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
SMILESC=CCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21.C=CCn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21.C=CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(OCc3ccccc3)c21.C=CCn1c(=O)n([C@@H]2C[C@H](COC(=O)c3ccccc3)C[C@H]2OC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c21.CC[C@@H]1C[C@@H](OC(C)=O)C(OC(C)=O)O1.COc1ccc(CN2C(=O)Cc3c(OCc4ccccc4)nc(N)nc32)cc1
InChIInChI=1S/C25H27N5O7.C23H23N5O3.C21H20N4O3.C10H11N5O3.C10H16O5.C8H9N5O2/c1-4-10-29-20-21(27-24(26-14(2)31)28-22(20)33)30(25(29)35)18-11-16(12-19(18)37-15(3)32)13-36-23(34)17-8-6-5-7-9-17;1-3-13-27-19-20(28(23(27)29)14-16-9-11-18(30-2)12-10-16)25-22(24)26-21(19)31-15-17-7-5-4-6-8-17;1-27-16-9-7-14(8-10-16)12-25-18(26)11-17-19(25)23-21(22)24-20(17)28-13-15-5-3-2-4-6-15;1-3-4-15-6-7(13-10(15)18)12-9(11-5(2)16)14-8(6)17;1-4-8-5-9(13-6(2)11)10(15-8)14-7(3)12;1-2-3-13-4-5(11-8(13)15)10-7(9)12-6(4)14/h4-9,16,18-19H,1,10-13H2,2-3H3,(H2,26,27,28,31,33);3-12H,1,13-15H2,2H3,(H2,24,25,26);2-10H,11-13H2,1H3,(H2,22,23,24);3H,1,4H2,2H3,(H3,11,12,13,14,16,17,18);8-10H,4-5H2,1-3H3;2H,1,3H2,(H4,9,10,11,12,14,15)/t16-,18+,19+;;;;8-,9-,10?;/m0...1./s1
InChIKeyZLJPCDYWMHSMDP-RAKNCIHRSA-N
MW1976.06 g/mol
LogP7.25
Rot. Bonds30

About [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide

[(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide (PubChem CID 165107881) has the molecular formula C97H106N24O23 and a molecular weight of 1976.06 g/mol. Its IUPAC name is [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide.

Molecular Properties

Compound Name[(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
PubChem CID165107881
Molecular FormulaC97H106N24O23
Molecular Weight1976.06 g/mol
Exact Mass1974.79
IUPAC Name[(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
SMILESC=CCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21.C=CCn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21.C=CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(OCc3ccccc3)c21.C=CCn1c(=O)n([C@@H]2C[C@H](COC(=O)c3ccccc3)C[C@H]2OC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c21.CC[C@@H]1C[C@@H](OC(C)=O)C(OC(C)=O)O1.COc1ccc(CN2C(=O)Cc3c(OCc4ccccc4)nc(N)nc32)cc1
InChIInChI=1S/C25H27N5O7.C23H23N5O3.C21H20N4O3.C10H11N5O3.C10H16O5.C8H9N5O2/c1-4-10-29-20-21(27-24(26-14(2)31)28-22(20)33)30(25(29)35)18-11-16(12-19(18)37-15(3)32)13-36-23(34)17-8-6-5-7-9-17;1-3-13-27-19-20(28(23(27)29)14-16-9-11-18(30-2)12-10-16)25-22(24)26-21(19)31-15-17-7-5-4-6-8-17;1-27-16-9-7-14(8-10-16)12-25-18(26)11-17-19(25)23-21(22)24-20(17)28-13-15-5-3-2-4-6-15;1-3-4-15-6-7(13-10(15)18)12-9(11-5(2)16)14-8(6)17;1-4-8-5-9(13-6(2)11)10(15-8)14-7(3)12;1-2-3-13-4-5(11-8(13)15)10-7(9)12-6(4)14/h4-9,16,18-19H,1,10-13H2,2-3H3,(H2,26,27,28,31,33);3-12H,1,13-15H2,2H3,(H2,24,25,26);2-10H,11-13H2,1H3,(H2,22,23,24);3H,1,4H2,2H3,(H3,11,12,13,14,16,17,18);8-10H,4-5H2,1-3H3;2H,1,3H2,(H4,9,10,11,12,14,15)/t16-,18+,19+;;;;8-,9-,10?;/m0...1./s1
InChIKeyZLJPCDYWMHSMDP-RAKNCIHRSA-N
XLogP7.25
TPSA626.17 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.06
LogP ≤ 57.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
The IUPAC name of [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide (CID 165107881) is [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide.
What is the SMILES notation for [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
The canonical SMILES for [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide is C=CCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21.C=CCn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21.C=CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(OCc3ccccc3)c21.C=CCn1c(=O)n([C@@H]2C[C@H](COC(=O)c3ccccc3)C[C@H]2OC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c21.CC[C@@H]1C[C@@H](OC(C)=O)C(OC(C)=O)O1.COc1ccc(CN2C(=O)Cc3c(OCc4ccccc4)nc(N)nc32)cc1.
What is the InChIKey of [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
The InChIKey is ZLJPCDYWMHSMDP-RAKNCIHRSA-N. The full InChI is InChI=1S/C25H27N5O7.C23H23N5O3.C21H20N4O3.C10H11N5O3.C10H16O5.C8H9N5O2/c1-4-10-29-20-21(27-24(26-14(2)31)28-22(20)33)30(25(29)35)18-11-16(12-19(18)37-15(3)32)13-36-23(34)17-8-6-5-7-9-17;1-3-13-27-19-20(28(23(27)29)14-16-9-11-18(30-2)12-10-16)25-22(24)26-21(19)31-15-17-7-5-4-6-8-17;1-27-16-9-7-14(8-10-16)12-25-18(26)11-17-19(25)23-21(22)24-20(17)28-13-15-5-3-2-4-6-15;1-3-4-15-6-7(13-10(15)18)12-9(11-5(2)16)14-8(6)17;1-4-8-5-9(13-6(2)11)10(15-8)14-7(3)12;1-2-3-13-4-5(11-8(13)15)10-7(9)12-6(4)14/h4-9,16,18-19H,1,10-13H2,2-3H3,(H2,26,27,28,31,33);3-12H,1,13-15H2,2H3,(H2,24,25,26);2-10H,11-13H2,1H3,(H2,22,23,24);3H,1,4H2,2H3,(H3,11,12,13,14,16,17,18);8-10H,4-5H2,1-3H3;2H,1,3H2,(H4,9,10,11,12,14,15)/t16-,18+,19+;;;;8-,9-,10?;/m0...1./s1.
What are the key properties of [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
[(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide has a molecular weight of 1976.06 g/mol, XLogP of 7.25, 30 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-(2-acetamido-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-4-acetyloxycyclopentyl]methyl benzoate;[(3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-enyl-1,9-dihydropurine-6,8-dione;N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide is sourced from PubChem (CID 165107881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).