N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide

C46H46N8O12S — CID 45487315

IUPACN-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide
SMILESO=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H46N8O12S/c55-28-10-13-32-34(19-28)64-35-20-29(56)11-14-33(35)46(32)31-12-7-26(18-30(31)45(61)66-46)43(60)48-15-3-1-2-4-37(57)47-16-17-67-22-36-39(58)40(59)44(65-36)53-24-52-38-41(50-23-51-42(38)53)49-21-25-5-8-27(9-6-25)54(62)63/h5-10,12-13,18-20,23-24,36,39-40,44,55-56,58-59H,1-4,11,14-17,21-22H2,(H,47,57)(H,48,60)(H,49,50,51)/t36-,39-,40-,44-,46?/m1/s1
InChIKeyHNQFIUIKKNSDAO-XUZLZKRQSA-N
MW934.98 g/mol
LogP4.81
Rot. Bonds17

About N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide

N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide (PubChem CID 45487315) has the molecular formula C46H46N8O12S and a molecular weight of 934.98 g/mol. Its IUPAC name is N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide
PubChem CID45487315
Molecular FormulaC46H46N8O12S
Molecular Weight934.98 g/mol
Exact Mass934.30
IUPAC NameN-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide
SMILESO=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H46N8O12S/c55-28-10-13-32-34(19-28)64-35-20-29(56)11-14-33(35)46(32)31-12-7-26(18-30(31)45(61)66-46)43(60)48-15-3-1-2-4-37(57)47-16-17-67-22-36-39(58)40(59)44(65-36)53-24-52-38-41(50-23-51-42(38)53)49-21-25-5-8-27(9-6-25)54(62)63/h5-10,12-13,18-20,23-24,36,39-40,44,55-56,58-59H,1-4,11,14-17,21-22H2,(H,47,57)(H,48,60)(H,49,50,51)/t36-,39-,40-,44-,46?/m1/s1
InChIKeyHNQFIUIKKNSDAO-XUZLZKRQSA-N
XLogP4.81
TPSA282.65 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.98
LogP ≤ 54.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide?
The IUPAC name of N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide (CID 45487315) is N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide.
What is the SMILES notation for N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide?
The canonical SMILES for N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide is O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide?
The InChIKey is HNQFIUIKKNSDAO-XUZLZKRQSA-N. The full InChI is InChI=1S/C46H46N8O12S/c55-28-10-13-32-34(19-28)64-35-20-29(56)11-14-33(35)46(32)31-12-7-26(18-30(31)45(61)66-46)43(60)48-15-3-1-2-4-37(57)47-16-17-67-22-36-39(58)40(59)44(65-36)53-24-52-38-41(50-23-51-42(38)53)49-21-25-5-8-27(9-6-25)54(62)63/h5-10,12-13,18-20,23-24,36,39-40,44,55-56,58-59H,1-4,11,14-17,21-22H2,(H,47,57)(H,48,60)(H,49,50,51)/t36-,39-,40-,44-,46?/m1/s1.
What are the key properties of N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide?
N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide has a molecular weight of 934.98 g/mol, XLogP of 4.81, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]ethylamino]-6-oxohexyl]-3,6-dihydroxy-3'-oxospiro[1,2-dihydroxanthene-9,1'-2-benzofuran]-5'-carboxamide is sourced from PubChem (CID 45487315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).