4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C37H40N8O10 — CID 165416586

IUPAC4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNC1=N[C@H]2[C@H](COC(=O)NCCCCCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)N=C(N)N3CCC(O)(O)[C@]23N1
InChIInChI=1S/C37H40N8O10/c38-33-43-30-26(42-34(39)45-14-11-36(52,53)37(30,45)44-33)18-54-35(51)41-13-4-2-1-3-12-40-31(48)19-5-8-22(32(49)50)25(15-19)29-23-9-6-20(46)16-27(23)55-28-17-21(47)7-10-24(28)29/h5-10,15-17,26,30,46,52-53H,1-4,11-14,18H2,(H2,39,42)(H,40,48)(H,41,51)(H,49,50)(H3,38,43,44)/t26-,30-,37-/m0/s1
InChIKeyQYIDXDKVZLZDCC-FLQVHQRGSA-N
MW756.77 g/mol
LogP1.05
Rot. Bonds12

About 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 165416586) has the molecular formula C37H40N8O10 and a molecular weight of 756.77 g/mol. Its IUPAC name is 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID165416586
Molecular FormulaC37H40N8O10
Molecular Weight756.77 g/mol
Exact Mass756.29
IUPAC Name4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNC1=N[C@H]2[C@H](COC(=O)NCCCCCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)N=C(N)N3CCC(O)(O)[C@]23N1
InChIInChI=1S/C37H40N8O10/c38-33-43-30-26(42-34(39)45-14-11-36(52,53)37(30,45)44-33)18-54-35(51)41-13-4-2-1-3-12-40-31(48)19-5-8-22(32(49)50)25(15-19)29-23-9-6-20(46)16-27(23)55-28-17-21(47)7-10-24(28)29/h5-10,15-17,26,30,46,52-53H,1-4,11-14,18H2,(H2,39,42)(H,40,48)(H,41,51)(H,49,50)(H3,38,43,44)/t26-,30-,37-/m0/s1
InChIKeyQYIDXDKVZLZDCC-FLQVHQRGSA-N
XLogP1.05
TPSA287.66 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.77
LogP ≤ 51.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 165416586) is 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NC1=N[C@H]2[C@H](COC(=O)NCCCCCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)N=C(N)N3CCC(O)(O)[C@]23N1.
What is the InChIKey of 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is QYIDXDKVZLZDCC-FLQVHQRGSA-N. The full InChI is InChI=1S/C37H40N8O10/c38-33-43-30-26(42-34(39)45-14-11-36(52,53)37(30,45)44-33)18-54-35(51)41-13-4-2-1-3-12-40-31(48)19-5-8-22(32(49)50)25(15-19)29-23-9-6-20(46)16-27(23)55-28-17-21(47)7-10-24(28)29/h5-10,15-17,26,30,46,52-53H,1-4,11-14,18H2,(H2,39,42)(H,40,48)(H,41,51)(H,49,50)(H3,38,43,44)/t26-,30-,37-/m0/s1.
What are the key properties of 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 756.77 g/mol, XLogP of 1.05, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 165416586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).