methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate

C30H36N10O7 — CID 163183371

IUPACmethyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCCN/C(N)=N/C/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C30H36N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h4-7,11-15,21,23-24,27,41-43H,2-3,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/b5-4+/t21-,23-,24-,27-/m1/s1
InChIKeyJYIRWTZMMGLPFI-HMZLUZKYSA-N
MW648.68 g/mol
LogP0.74
Rot. Bonds11

About methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate

methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (PubChem CID 163183371) has the molecular formula C30H36N10O7 and a molecular weight of 648.68 g/mol. Its IUPAC name is methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
PubChem CID163183371
Molecular FormulaC30H36N10O7
Molecular Weight648.68 g/mol
Exact Mass648.28
IUPAC Namemethyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCCN/C(N)=N/C/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C30H36N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h4-7,11-15,21,23-24,27,41-43H,2-3,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/b5-4+/t21-,23-,24-,27-/m1/s1
InChIKeyJYIRWTZMMGLPFI-HMZLUZKYSA-N
XLogP0.74
TPSA257.38 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 50.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (CID 163183371) is methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is COC(=O)c1cc(O)c2cc(NC(=O)NCCCCN/C(N)=N/C/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The InChIKey is JYIRWTZMMGLPFI-HMZLUZKYSA-N. The full InChI is InChI=1S/C30H36N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h4-7,11-15,21,23-24,27,41-43H,2-3,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/b5-4+/t21-,23-,24-,27-/m1/s1.
What are the key properties of methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate has a molecular weight of 648.68 g/mol, XLogP of 0.74, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[N'-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 163183371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).