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

C28H34N10O7 — CID 163183348

IUPACmethyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCCN/C(N)=N/C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1
InChIKeyAUWUXQSTBMRGEC-PTGPVQHPSA-N
MW622.64 g/mol
LogP0.18
Rot. Bonds10

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

methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (PubChem CID 163183348) has the molecular formula C28H34N10O7 and a molecular weight of 622.64 g/mol. Its IUPAC name is methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
PubChem CID163183348
Molecular FormulaC28H34N10O7
Molecular Weight622.64 g/mol
Exact Mass622.26
IUPAC Namemethyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCCN/C(N)=N/C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1
InChIKeyAUWUXQSTBMRGEC-PTGPVQHPSA-N
XLogP0.18
TPSA257.38 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 50.18
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-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]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'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (CID 163183348) is methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is COC(=O)c1cc(O)c2cc(NC(=O)NCCCCN/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-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The InChIKey is AUWUXQSTBMRGEC-PTGPVQHPSA-N. The full InChI is InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1.
What are the key properties of methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate has a molecular weight of 622.64 g/mol, XLogP of 0.18, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[N'-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 163183348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).