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

C29H36N10O7 — CID 163183370

IUPACmethyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCC/N=C(\N)NCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1
InChIKeyQVOKJKWHZRTVQQ-HUBRGWSESA-N
MW636.67 g/mol
LogP0.57
Rot. Bonds11

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

methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (PubChem CID 163183370) has the molecular formula C29H36N10O7 and a molecular weight of 636.67 g/mol. Its IUPAC name is methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
PubChem CID163183370
Molecular FormulaC29H36N10O7
Molecular Weight636.67 g/mol
Exact Mass636.28
IUPAC Namemethyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(NC(=O)NCCCC/N=C(\N)NCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1
InChIKeyQVOKJKWHZRTVQQ-HUBRGWSESA-N
XLogP0.57
TPSA257.38 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 50.57
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-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate (CID 163183370) is methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is COC(=O)c1cc(O)c2cc(NC(=O)NCCCC/N=C(\N)NCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
The InChIKey is QVOKJKWHZRTVQQ-HUBRGWSESA-N. The full InChI is InChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1.
What are the key properties of methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate?
methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate has a molecular weight of 636.67 g/mol, XLogP of 0.57, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[amino-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methylidene]amino]butylcarbamoylamino]-4-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 163183370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).