[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate

C27H30N8O10 — CID 136880670

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c2N/C(=N/Cc2c[nH]c(=O)[nH]c2=O)NC3OCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H30N8O10/c1-14(36)43-12-20-19(44-15(2)37)9-21(45-20)34-13-30-22-23(34)31-26(28-10-17-11-29-27(39)32-24(17)38)33-25(22)42-8-7-16-3-5-18(6-4-16)35(40)41/h3-6,11,13,19-21,25H,7-10,12H2,1-2H3,(H2,28,31,33)(H2,29,32,38,39)/t19-,20+,21+,25?/m0/s1
InChIKeyASYWVRJXFHTLIM-FNGGWZMFSA-N
MW626.58 g/mol
LogP0.78
Rot. Bonds11

About [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 136880670) has the molecular formula C27H30N8O10 and a molecular weight of 626.58 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID136880670
Molecular FormulaC27H30N8O10
Molecular Weight626.58 g/mol
Exact Mass626.21
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c2N/C(=N/Cc2c[nH]c(=O)[nH]c2=O)NC3OCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H30N8O10/c1-14(36)43-12-20-19(44-15(2)37)9-21(45-20)34-13-30-22-23(34)31-26(28-10-17-11-29-27(39)32-24(17)38)33-25(22)42-8-7-16-3-5-18(6-4-16)35(40)41/h3-6,11,13,19-21,25H,7-10,12H2,1-2H3,(H2,28,31,33)(H2,29,32,38,39)/t19-,20+,21+,25?/m0/s1
InChIKeyASYWVRJXFHTLIM-FNGGWZMFSA-N
XLogP0.78
TPSA234.16 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate (CID 136880670) is [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c2N/C(=N/Cc2c[nH]c(=O)[nH]c2=O)NC3OCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is ASYWVRJXFHTLIM-FNGGWZMFSA-N. The full InChI is InChI=1S/C27H30N8O10/c1-14(36)43-12-20-19(44-15(2)37)9-21(45-20)34-13-30-22-23(34)31-26(28-10-17-11-29-27(39)32-24(17)38)33-25(22)42-8-7-16-3-5-18(6-4-16)35(40)41/h3-6,11,13,19-21,25H,7-10,12H2,1-2H3,(H2,28,31,33)(H2,29,32,38,39)/t19-,20+,21+,25?/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 626.58 g/mol, XLogP of 0.78, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)methylimino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 136880670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).