[(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid

C30H53N12O5P — CID 158304116

IUPAC[(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid
SMILESNc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)CCP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H53N12O5P/c31-25(26(43)10-19-48(45,46)47)8-9-29(44)41-17-15-40(16-18-41)28-20-27(32)36-30(37-28)35-21-24-22-42(39-38-24)14-5-12-33-11-4-13-34-23-6-2-1-3-7-23/h20,22-23,25,33-34H,1-19,21,31H2,(H2,45,46,47)(H3,32,35,36,37)/t25-/m0/s1
InChIKeyBFDUZEKEFUARMN-VWLOTQADSA-N
MW692.81 g/mol
LogP0.45
Rot. Bonds20

About [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid

[(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid (PubChem CID 158304116) has the molecular formula C30H53N12O5P and a molecular weight of 692.81 g/mol. Its IUPAC name is [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid.

Molecular Properties

Compound Name[(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid
PubChem CID158304116
Molecular FormulaC30H53N12O5P
Molecular Weight692.81 g/mol
Exact Mass692.40
IUPAC Name[(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid
SMILESNc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)CCP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H53N12O5P/c31-25(26(43)10-19-48(45,46)47)8-9-29(44)41-17-15-40(16-18-41)28-20-27(32)36-30(37-28)35-21-24-22-42(39-38-24)14-5-12-33-11-4-13-34-23-6-2-1-3-7-23/h20,22-23,25,33-34H,1-19,21,31H2,(H2,45,46,47)(H3,32,35,36,37)/t25-/m0/s1
InChIKeyBFDUZEKEFUARMN-VWLOTQADSA-N
XLogP0.45
TPSA242.77 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid?
The IUPAC name of [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid (CID 158304116) is [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid.
What is the SMILES notation for [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid?
The canonical SMILES for [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid is Nc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)CCP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid?
The InChIKey is BFDUZEKEFUARMN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H53N12O5P/c31-25(26(43)10-19-48(45,46)47)8-9-29(44)41-17-15-40(16-18-41)28-20-27(32)36-30(37-28)35-21-24-22-42(39-38-24)14-5-12-33-11-4-13-34-23-6-2-1-3-7-23/h20,22-23,25,33-34H,1-19,21,31H2,(H2,45,46,47)(H3,32,35,36,37)/t25-/m0/s1.
What are the key properties of [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid?
[(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid has a molecular weight of 692.81 g/mol, XLogP of 0.45, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-7-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3,7-dioxoheptyl]phosphonic acid is sourced from PubChem (CID 158304116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).