N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C40H37N7O11 — CID 10290453

About N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 10290453) has the molecular formula C40H37N7O11 and a molecular weight of 791.77 g/mol. Its IUPAC name is N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 10290453
• Molecular Formula: C40H37N7O11
• Molecular Weight: 791.77 g/mol
• Exact Mass: 791.26
• IUPAC Name: N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: Nc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)c1ccc3c(c1)C1(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc31)nn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C40H37N7O11/c41-35-32-27(46-47(36(32)45-19-44-35)38-34(53)33(52)30(18-48)57-38)5-4-14-42-31(51)6-2-1-3-13-43-37(54)20-7-10-23-26(15-20)40(58-39(23)55)24-11-8-21(49)16-28(24)56-29-17-22(50)9-12-25(29)40/h7-12,15-17,19,30,33-34,38,48-50,52-53H,1-3,6,13-14,18H2,(H,42,51)(H,43,54)(H2,41,44,45)/t30-,33-,34-,38+/m1/s1
• InChIKey: YXMVKGOPBSVNJL-RBWDPHNYSA-N
• XLogP: 1.46
• TPSA: 273.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.77
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 10290453) is N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is Nc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)c1ccc3c(c1)C1(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc31)nn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is YXMVKGOPBSVNJL-RBWDPHNYSA-N. The full InChI is InChI=1S/C40H37N7O11/c41-35-32-27(46-47(36(32)45-19-44-35)38-34(53)33(52)30(18-48)57-38)5-4-14-42-31(51)6-2-1-3-13-43-37(54)20-7-10-23-26(15-20)40(58-39(23)55)24-11-8-21(49)16-28(24)56-29-17-22(50)9-12-25(29)40/h7-12,15-17,19,30,33-34,38,48-50,52-53H,1-3,6,13-14,18H2,(H,42,51)(H,43,54)(H2,41,44,45)/t30-,33-,34-,38+/m1/s1.

What are the key properties of N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 791.77 g/mol, XLogP of 1.46, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 10290453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).