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

C27H32N10O7 — CID 162679112

IUPACmethyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCN/C(N)=N/C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C27H32N10O7/c1-43-25(41)14-7-13-3-4-15(9-16(13)17(38)8-14)36-27(42)31-6-2-5-30-26(29)32-10-18-20(39)21(40)24(44-18)37-12-35-19-22(28)33-11-34-23(19)37/h3-4,7-9,11-12,18,20-21,24,38-40H,2,5-6,10H2,1H3,(H2,28,33,34)(H3,29,30,32)(H2,31,36,42)/t18-,20-,21-,24-/m1/s1
InChIKeyGJPQENHVEQGHGP-UMCMBGNQSA-N
MW608.62 g/mol
LogP-0.21
Rot. Bonds9

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

methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (PubChem CID 162679112) has the molecular formula C27H32N10O7 and a molecular weight of 608.62 g/mol. Its IUPAC name is methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
PubChem CID162679112
Molecular FormulaC27H32N10O7
Molecular Weight608.62 g/mol
Exact Mass608.25
IUPAC Namemethyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCN/C(N)=N/C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C27H32N10O7/c1-43-25(41)14-7-13-3-4-15(9-16(13)17(38)8-14)36-27(42)31-6-2-5-30-26(29)32-10-18-20(39)21(40)24(44-18)37-12-35-19-22(28)33-11-34-23(19)37/h3-4,7-9,11-12,18,20-21,24,38-40H,2,5-6,10H2,1H3,(H2,28,33,34)(H3,29,30,32)(H2,31,36,42)/t18-,20-,21-,24-/m1/s1
InChIKeyGJPQENHVEQGHGP-UMCMBGNQSA-N
XLogP-0.21
TPSA257.38 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 5-0.21
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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (CID 162679112) is methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is COC(=O)c1cc(O)c2cc(NC(=O)NCCCN/C(N)=N/C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The InChIKey is GJPQENHVEQGHGP-UMCMBGNQSA-N. The full InChI is InChI=1S/C27H32N10O7/c1-43-25(41)14-7-13-3-4-15(9-16(13)17(38)8-14)36-27(42)31-6-2-5-30-26(29)32-10-18-20(39)21(40)24(44-18)37-12-35-19-22(28)33-11-34-23(19)37/h3-4,7-9,11-12,18,20-21,24,38-40H,2,5-6,10H2,1H3,(H2,28,33,34)(H3,29,30,32)(H2,31,36,42)/t18-,20-,21-,24-/m1/s1.
What are the key properties of methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate has a molecular weight of 608.62 g/mol, XLogP of -0.21, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 162679112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).