[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride

C23H42Cl2N8O12 — CID 10770929

IUPAC[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)n(CCCCCn2c(=O)[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([NH3+])c2=O)c1=O
InChIInChI=1S/C23H40N8O12.2ClH/c24-14-18(26-6-10(34)16(38)12(36)8-32)28-22(42)30(20(14)40)4-2-1-3-5-31-21(41)15(25)19(29-23(31)43)27-7-11(35)17(39)13(37)9-33;;/h10-13,16-17,26-27,32-39H,1-9,24-25H2,(H,28,42)(H,29,43);2*1H/t10-,11-,12+,13+,16-,17-;;/m0../s1
InChIKeyZZGMIOBKJSGRCU-BZFNNBDBSA-N
MW693.54 g/mol
LogP-14.01
Rot. Bonds18

About [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride

[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride (PubChem CID 10770929) has the molecular formula C23H42Cl2N8O12 and a molecular weight of 693.54 g/mol. Its IUPAC name is [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride.

Molecular Properties

Compound Name[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride
PubChem CID10770929
Molecular FormulaC23H42Cl2N8O12
Molecular Weight693.54 g/mol
Exact Mass692.23
IUPAC Name[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)n(CCCCCn2c(=O)[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([NH3+])c2=O)c1=O
InChIInChI=1S/C23H40N8O12.2ClH/c24-14-18(26-6-10(34)16(38)12(36)8-32)28-22(42)30(20(14)40)4-2-1-3-5-31-21(41)15(25)19(29-23(31)43)27-7-11(35)17(39)13(37)9-33;;/h10-13,16-17,26-27,32-39H,1-9,24-25H2,(H,28,42)(H,29,43);2*1H/t10-,11-,12+,13+,16-,17-;;/m0../s1
InChIKeyZZGMIOBKJSGRCU-BZFNNBDBSA-N
XLogP-14.01
TPSA350.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.54
LogP ≤ 5-14.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride with MolForge

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Related Compounds

5-nitro-3-[4-[5-nitro-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]butyl]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 11981724
5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
CID 146026065
5-(3-oxobutan-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239648
4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid
CID 10596932
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid
CID 118156803
2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 123592191
5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239647
[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate
CID 101239646
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione
CID 57114392
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739

Frequently Asked Questions

What is the IUPAC name of [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride?
The IUPAC name of [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride (CID 10770929) is [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride.
What is the SMILES notation for [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride?
The canonical SMILES for [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride is [Cl-].[Cl-].[NH3+]c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)n(CCCCCn2c(=O)[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([NH3+])c2=O)c1=O.
What is the InChIKey of [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride?
The InChIKey is ZZGMIOBKJSGRCU-BZFNNBDBSA-N. The full InChI is InChI=1S/C23H40N8O12.2ClH/c24-14-18(26-6-10(34)16(38)12(36)8-32)28-22(42)30(20(14)40)4-2-1-3-5-31-21(41)15(25)19(29-23(31)43)27-7-11(35)17(39)13(37)9-33;;/h10-13,16-17,26-27,32-39H,1-9,24-25H2,(H,28,42)(H,29,43);2*1H/t10-,11-,12+,13+,16-,17-;;/m0../s1.
What are the key properties of [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride?
[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride has a molecular weight of 693.54 g/mol, XLogP of -14.01, 18 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride is sourced from PubChem (CID 10770929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).