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

C22H34N8O16 — CID 11981724

IUPAC5-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
SMILESO=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c(=O)n1CCCCn1c(=O)[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1=O
InChIInChI=1S/C22H34N8O16/c31-7-11(35)15(37)9(33)5-23-17-13(29(43)44)19(39)27(21(41)25-17)3-1-2-4-28-20(40)14(30(45)46)18(26-22(28)42)24-6-10(34)16(38)12(36)8-32/h9-12,15-16,23-24,31-38H,1-8H2,(H,25,41)(H,26,42)/t9-,10-,11+,12+,15-,16-/m0/s1
InChIKeySBODWXGGWSCQAS-GKBVHCHNSA-N
MW666.55 g/mol
LogP-6.34
Rot. Bonds19

About 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

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 (PubChem CID 11981724) has the molecular formula C22H34N8O16 and a molecular weight of 666.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID11981724
Molecular FormulaC22H34N8O16
Molecular Weight666.55 g/mol
Exact Mass666.21
IUPAC Name5-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
SMILESO=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c(=O)n1CCCCn1c(=O)[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1=O
InChIInChI=1S/C22H34N8O16/c31-7-11(35)15(37)9(33)5-23-17-13(29(43)44)19(39)27(21(41)25-17)3-1-2-4-28-20(40)14(30(45)46)18(26-22(28)42)24-6-10(34)16(38)12(36)8-32/h9-12,15-16,23-24,31-38H,1-8H2,(H,25,41)(H,26,42)/t9-,10-,11+,12+,15-,16-/m0/s1
InChIKeySBODWXGGWSCQAS-GKBVHCHNSA-N
XLogP-6.34
TPSA381.90 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.55
LogP ≤ 5-6.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 10646611
6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 11746851
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
5-(3-oxobutan-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239648
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 86289573
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
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c(=O)n1CCCCn1c(=O)[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1=O.
What is the InChIKey of 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?
The InChIKey is SBODWXGGWSCQAS-GKBVHCHNSA-N. The full InChI is InChI=1S/C22H34N8O16/c31-7-11(35)15(37)9(33)5-23-17-13(29(43)44)19(39)27(21(41)25-17)3-1-2-4-28-20(40)14(30(45)46)18(26-22(28)42)24-6-10(34)16(38)12(36)8-32/h9-12,15-16,23-24,31-38H,1-8H2,(H,25,41)(H,26,42)/t9-,10-,11+,12+,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 666.55 g/mol, XLogP of -6.34, 19 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11981724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).