(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol

C21H30N6O4 — CID 172578853

IUPAC(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol
SMILESN/C(=C\N(N)CC1OC(O)C[C@@H](O)[C@H]1O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C21H30N6O4/c22-15(11-27(23)14-19-21(30)18(28)9-20(29)31-19)10-26(12-16-5-1-3-7-24-16)13-17-6-2-4-8-25-17/h1-8,11,18-21,28-30H,9-10,12-14,22-23H2/b15-11-/t18-,19?,20?,21-/m1/s1
InChIKeyDDUDHIUMMNOBJB-OIYGSBGJSA-N
MW430.51 g/mol
LogP-0.72
Rot. Bonds9

About (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol

(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol (PubChem CID 172578853) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol.

Molecular Properties

Compound Name(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol
PubChem CID172578853
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol
SMILESN/C(=C\N(N)CC1OC(O)C[C@@H](O)[C@H]1O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C21H30N6O4/c22-15(11-27(23)14-19-21(30)18(28)9-20(29)31-19)10-26(12-16-5-1-3-7-24-16)13-17-6-2-4-8-25-17/h1-8,11,18-21,28-30H,9-10,12-14,22-23H2/b15-11-/t18-,19?,20?,21-/m1/s1
InChIKeyDDUDHIUMMNOBJB-OIYGSBGJSA-N
XLogP-0.72
TPSA154.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(N-amino-4-methoxyanilino)-1-N,1-N-bis(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine
CID 144820253
(Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine
CID 135235275
2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene
CID 172578926
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid
CID 140748007
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
1-hydroxy-1-(pyridin-2-ylmethyl)urea
CID 10374807
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
(2E,4Z)-2-methyl-N,N-bis(pyridin-2-ylmethyl)hepta-2,4,6-trien-1-amine
CID 142289230
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
4-[[methyl(pyridin-2-ylmethyl)amino]methyl]cyclohexan-1-ol
CID 115239884

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol?
The IUPAC name of (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol (CID 172578853) is (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol.
What is the SMILES notation for (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol?
The canonical SMILES for (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol is N/C(=C\N(N)CC1OC(O)C[C@@H](O)[C@H]1O)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol?
The InChIKey is DDUDHIUMMNOBJB-OIYGSBGJSA-N. The full InChI is InChI=1S/C21H30N6O4/c22-15(11-27(23)14-19-21(30)18(28)9-20(29)31-19)10-26(12-16-5-1-3-7-24-16)13-17-6-2-4-8-25-17/h1-8,11,18-21,28-30H,9-10,12-14,22-23H2/b15-11-/t18-,19?,20?,21-/m1/s1.
What are the key properties of (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol?
(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol has a molecular weight of 430.51 g/mol, XLogP of -0.72, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol is sourced from PubChem (CID 172578853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).